diff --git a/docs/datafileBuilder.md b/docs/datafileBuilder.md index c29d818f..b56ae7b2 100644 --- a/docs/datafileBuilder.md +++ b/docs/datafileBuilder.md @@ -247,7 +247,7 @@ When the debug flag is used instead of `data/` the root of output directory is ` # geom : method,[basis] # DOI : DOI -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe n s symm n s symm (excitationType) value %T1val forceval isUnsafe diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat index 57a16f73..4de39b21 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 41d25a20..e636875a 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index 4ca0e3f9..1f6e20df 100644 --- a/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat index 3d8df058..d8824bbe 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 124fd713..b73ca15f 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat index fab8b0b3..4f4a8805 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat index 57bd1dfa..ef4e73ca 100644 --- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 1fe0d6ab..29808cc6 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat index 8f0c0597..95ecc6fc 100644 --- a/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat index 5a569c65..bd427b78 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat index 987b025e..cb98626c 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat index fa6d091c..0d61b5c1 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat index 1cc97bfe..498819c2 100644 --- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index c812f45d..d7220532 100644 --- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 8eed84e5..c1e18b1a 100644 --- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat index 1377432d..3124db59 100644 --- a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat index c28ec62b..7aa6de5f 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat index 67fded31..b35d297b 100644 --- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat index 5e1812ea..bc7250a5 100644 --- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat index 735e6a22..0ec0b8cb 100644 --- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 7f92d992..c3338f66 100644 --- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false diff --git a/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat index 6d5dee80..9c0c2de1 100644 --- a/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat index 803422de..c43da46f 100644 --- a/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 7df2812d..04108837 100644 --- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.25 _ _ false diff --git a/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat b/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat index 03331854..40f9e905 100644 --- a/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat +++ b/static/data/abs/acetaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false diff --git a/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat index 70aff726..a94d38b0 100644 --- a/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index de9643da..2b709999 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat index d0dc5632..63e68473 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat index f3f5fc2c..f54d90b3 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat index 3942e873..1e85569d 100644 --- a/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat index 80def974..55056031 100644 --- a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.50 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat index fa2cea34..0da63144 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat index 681f345e..c36f722f 100644 --- a/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat index 228f5292..0acc4baf 100644 --- a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_CC3_6-31+G(d).dat b/static/data/abs/acetone_CC3_6-31+G(d).dat index 72be93b6..bb96ccb2 100644 --- a/static/data/abs/acetone_CC3_6-31+G(d).dat +++ b/static/data/abs/acetone_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat index f2aad6c7..df892a34 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat index 641a06b8..65764e65 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat index 472bf61b..515b78c5 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat index c6f22b62..b38398e4 100644 --- a/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat index 8ec21b39..485e2b90 100644 --- a/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat index 5a49d0a8..61b11c09 100644 --- a/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat index ed987138..0e411883 100644 --- a/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/acetone_CCSDT_6-31+G(d).dat b/static/data/abs/acetone_CCSDT_6-31+G(d).dat index de6cd633..93ee1d22 100644 --- a/static/data/abs/acetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetone_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat index 03da6552..84c0e509 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat index daa4ec08..007f9630 100644 --- a/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat index 7b71daa6..03d228fc 100644 --- a/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat index 9e3cea0d..1201be6c 100644 --- a/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/acetone_FCI_6-31+G(d).dat b/static/data/abs/acetone_FCI_6-31+G(d).dat index 15b30f6b..9f4fb55c 100644 --- a/static/data/abs/acetone_FCI_6-31+G(d).dat +++ b/static/data/abs/acetone_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.60 _ _ false diff --git a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat index 3d9a0b42..55cf074c 100644 --- a/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat index e7057e01..e0c05f90 100644 --- a/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/acetone_TBE(Full)_CBS.dat b/static/data/abs/acetone_TBE(Full)_CBS.dat index 218af614..8b3859e1 100644 --- a/static/data/abs/acetone_TBE(Full)_CBS.dat +++ b/static/data/abs/acetone_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false diff --git a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat index 02e16c1b..1e61f389 100644 --- a/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/acetone_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.47 91.1 _ false diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat index 1e4192ca..ebc7c618 100644 --- a/static/data/abs/acetone_exp.dat +++ b/static/data/abs/acetone_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat index 03cf9064..f41b818d 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 7f337924..74f5b727 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat index a3d7e8f2..d1d3bff2 100644 --- a/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat index 55f8a92f..4a41bb8a 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 3041fe52..c8eee1cb 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat index ef319285..170f7530 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false diff --git a/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat index 26a3f895..4eb72f17 100644 --- a/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 951e62b1..4eab9246 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat index e62545df..78befa0a 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 764ca5b9..bc77c13f 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 4a0611c8..d4a2e023 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat index bebea0cb..f62ee00e 100644 --- a/static/data/abs/acetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat index 8f280894..d0033a84 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat index 55812f58..3ebd3be3 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat index b72f98d2..af0ab08c 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat index 0e25eb48..0eae358f 100644 --- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat index 33ccd3e3..e72653e1 100644 --- a/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index b4d3c4c6..b110c351 100644 --- a/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 727fc4bb..c29fb53e 100644 --- a/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat index 3f23fae8..20a49152 100644 --- a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 2bd6f349..6be55598 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 1963ed03..82f7397b 100644 --- a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat index 6522f112..d45957c4 100644 --- a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.40 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat index e93c453f..68dd0c8a 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.21 _ _ false diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat index 991a4732..52563277 100644 --- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat index 6f58fe0e..fd2ed952 100644 --- a/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.15 _ _ false diff --git a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat index 2c427d16..0220928c 100644 --- a/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index 7cd6db4d..1f05dc24 100644 --- a/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat index 1a2af02b..5f222066 100644 --- a/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.20 _ _ false diff --git a/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat index 3ea76be4..598a6698 100644 --- a/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false diff --git a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index bada9164..e0b8e8af 100644 --- a/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/acetylene_TBE(Full)_CBS.dat b/static/data/abs/acetylene_TBE(Full)_CBS.dat index dd951f31..037e7c72 100644 --- a/static/data/abs/acetylene_TBE(Full)_CBS.dat +++ b/static/data/abs/acetylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false diff --git a/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat index ac04aa99..ffb53522 100644 --- a/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 96.5 _ false diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat index 8ed83d49..ec33ea1e 100644 --- a/static/data/abs/acetylene_exp.dat +++ b/static/data/abs/acetylene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat index 603739b9..f3de64bd 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat index 07d5e302..4507b30a 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false diff --git a/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat index 166a5109..c72d2039 100644 --- a/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat index e58a24d2..2fb9e048 100644 --- a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat index 669c4b9f..28f882dd 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat index 104f1c17..0031c5b0 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat index 27b1deeb..f3d90f5a 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat index 30d36e43..3d9126e3 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat index f52fce0a..844bd8db 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat index d268128c..83041a1c 100644 --- a/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat index 52212421..2113dc68 100644 --- a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat index 3b8255db..0e7f3490 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d).dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat index 8a1b2f5c..1cbcbd81 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat index 67c3b1c6..8534cf26 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.77 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat index 33519564..58be285e 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat index de96c128..54b1dad0 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.75 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat index 1faa0011..7cd48e67 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat index 566fbdcf..7365d4e8 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index f2cac6c7..ba19178f 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false diff --git a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat index fc928ccf..5850998f 100644 --- a/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat index 0cd518ca..890f8ccc 100644 --- a/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat index 1521287e..4fd5b279 100644 --- a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat index b7e90c17..a36dc70b 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat index e24bddbc..9b94e473 100644 --- a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false diff --git a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat index 528cbcae..310dcc3a 100644 --- a/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat index 2ae48361..d7cefb6a 100644 --- a/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat index 82c11532..3e09fc0d 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat index 3c7e4fe8..f9d99b95 100644 --- a/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat index 38747122..5686e874 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat index 06c9baf7..6f9b37fa 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat index a5490063..bbbe6c0d 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat index ea5a453a..cde84c21 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat index 18558a9e..6901ea97 100644 --- a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.76 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat index 46245789..a1da8b3a 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat index 0aff4539..b9042f70 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat index cec2e006..71d4e238 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat index 6b8da06f..f3fca20b 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat index fe5b76de..aa3891d9 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat index 8fe209aa..6b9aab40 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat index 37ed6edc..5fd89edb 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat index 8250dd14..861119ba 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false diff --git a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat index f32c8f80..7f9fa633 100644 --- a/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/acrolein_TBE(Full)_CBS.dat b/static/data/abs/acrolein_TBE(Full)_CBS.dat index 6c08db95..20657b36 100644 --- a/static/data/abs/acrolein_TBE(Full)_CBS.dat +++ b/static/data/abs/acrolein_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index d2e68ddf..a1dab360 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime _ 7.87 75 _ false diff --git a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat index 0de225eb..33a06e0e 100644 --- a/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat index 836d1fd6..e79bdb93 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat index e871a22e..64fe25b6 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat index 3a9d667a..89665e5f 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat index c51b0ce3..328a7279 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat index 28564682..1d3eaa05 100644 --- a/static/data/abs/acrolein_exp.dat +++ b/static/data/abs/acrolein_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.71 _ _ false diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat index 878abb72..1137902c 100644 --- a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2 1 2 B_1 _ 3.44 _ _ false diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat index 0f33dbff..1f8a17ca 100644 --- a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2 1 2 B_1 _ 3.48 _ _ false diff --git a/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat index 492d279e..36e76f85 100644 --- a/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2 1 2 B_1 _ 3.39 _ _ false diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat index e85deef3..738bf65b 100644 --- a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2 1 2 B_1 _ 3.48 _ _ false diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat index 25d7ca14..3b5b54ca 100644 --- a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2 1 2 B_1 _ 3.70 _ _ false diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat index 343ecaab..bac7f649 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat index 65c25d30..47195faa 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat index c88b4a90..75ce98a6 100644 --- a/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.52 _ _ false diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat index dc599fb4..0e3a94f2 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat index b4bf302e..652000b8 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat index abe4c638..cd267f9d 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false diff --git a/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat index aa982810..be8916a3 100644 --- a/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index 6fc43ef5..30028ef3 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index a054d47e..0e711e7a 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 4ab0c538..be2f0e53 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.63 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index 87f78a34..eaff61dd 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index d15f8279..9024dfcf 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CC3_6-31+G(d).dat b/static/data/abs/ammonia_CC3_6-31+G(d).dat index f2ba843c..cb0e5843 100644 --- a/static/data/abs/ammonia_CC3_6-31+G(d).dat +++ b/static/data/abs/ammonia_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat index 45d7163d..f5e21a1c 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat index cd008547..bbb51ce6 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat index 386abd37..70a1152a 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat index 4fa3ce80..6fd6542e 100644 --- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat index 65a11875..16ed18d7 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat index 5fcac81a..dae9fc9a 100644 --- a/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat index 7066d714..420d9b94 100644 --- a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat index d1b6e0f5..8caf16dd 100644 --- a/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat index db30a033..46cadd1b 100644 --- a/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat index 799864ba..d3aa91af 100644 --- a/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat index 366fc3b4..70ecd493 100644 --- a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat index 1e8926b4..28165245 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat index e1185dfd..6e4effcd 100644 --- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat index 273dee71..f27e30e3 100644 --- a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.95 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat index 491ae345..8d684dd2 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat index d8a73c63..9db8ebb5 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat index d6e94775..088fdb6b 100644 --- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat index 64e4e72b..94fee47d 100644 --- a/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false diff --git a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat index 4959342a..910734c1 100644 --- a/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false diff --git a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat index 96ff598c..adf2aafa 100644 --- a/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat index 9f05e4ed..b956af2c 100644 --- a/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.48 _ _ false diff --git a/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat index 74091dff..78fceb72 100644 --- a/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.64 _ _ false diff --git a/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat index db81fce8..b3443229 100644 --- a/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false diff --git a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat index cecd34f2..f170ee10 100644 --- a/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false diff --git a/static/data/abs/ammonia_TBE(Full)_CBS.dat b/static/data/abs/ammonia_TBE(Full)_CBS.dat index c721497a..000517f4 100644 --- a/static/data/abs/ammonia_TBE(Full)_CBS.dat +++ b/static/data/abs/ammonia_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false diff --git a/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat index 36d65813..4d9c5d11 100644 --- a/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat index 102d8297..74cfe282 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 642308f7..9831e82c 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 3a0cffcf..8dc9634b 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 0254b49c..550996db 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index e0e42caf..d3e693e6 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat index 65251077..7a734dbd 100644 --- a/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index f3236b20..11b4f7bf 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 97eb17b5..9a4d3a0e 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index e274a180..1af3160b 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index bec219d4..8dadf7b7 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 1ac998d7..071b01ac 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false diff --git a/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat index f6db10df..adf65dcb 100644 --- a/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,cc-pVT # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 73b1f8ca..276c879d 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index b7336838..97dce1f2 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat index bb717f5f..7e7dbe60 100644 --- a/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat index bb862b26..5d5a3832 100644 --- a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat index 96a0e2c8..1d70c48a 100644 --- a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat index 3ec4f23c..effa1bb3 100644 --- a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false diff --git a/static/data/abs/bef_TBE_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE_aug-cc-pVTZ.dat index f1d140e6..77911a96 100644 --- a/static/data/abs/bef_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 4.14 _ _ false diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat index 6394ce29..f0217c43 100644 --- a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 4.15 _ _ false diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat index 1f275e5e..a662ef8a 100644 --- a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 4.18 _ _ false diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat index 8724551a..413db0fa 100644 --- a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat index 4ad9ecd5..625b475f 100644 --- a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false diff --git a/static/data/abs/beh_TBE_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE_aug-cc-pVTZ.dat index dbf7fdd3..e12e1dea 100644 --- a/static/data/abs/beh_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 2.49 _ _ false diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat index 74fc12df..92aab0e7 100644 --- a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 2.50 _ _ false diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat index 27ea048b..c8c1646d 100644 --- a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 2.51 _ _ false diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index 1725c592..8439dac4 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat index b3dbe6ab..4c413e4e 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false diff --git a/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat index 6d644530..da75abce 100644 --- a/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat index 6790c0c7..8b98624c 100644 --- a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat index d890ea29..c2589ec7 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat index d8b6eea7..f141ef6d 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat index 25976db6..e019684f 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat index fed5b855..f124e3d0 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index f1ad875d..51c63ee5 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat index 3f1074f4..556c3a8c 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d).dat b/static/data/abs/benzene_CC3_6-31+G(d).dat index fa87297a..109257a7 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat index aac6317c..77ad1caf 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat index 1643b28f..62a273f3 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat index 08787bbc..d6380725 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat index 359b750f..e915fcd0 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 4557dfaf..ce6050c1 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat index ec49cab7..927401ea 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat index 3ff2fa96..97b2dcb6 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index be7f8f69..d1ebcb23 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index cdd9ef37..558acfbd 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d).dat b/static/data/abs/benzene_CCSDT_6-31+G(d).dat index c3e47c28..3f87352c 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat index 02090ed4..da21710c 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat index 3a35012a..8a1fd139 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat index e48ca4f4..95a80c30 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat index e8f36661..d70462a6 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 57999988..7167cad4 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index 7951e4fd..2c767480 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/benzene_FCI_6-31+G(d)_double.dat b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat index 7fd50a5c..be2640d7 100644 --- a/static/data/abs/benzene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat index c15656a6..38cb11ef 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat index 566c7fab..fbed6bc7 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat index 644a6c7d..c326fc04 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat index 85b277a1..610aa657 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false diff --git a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat index 41fa6d48..4fb22930 100644 --- a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat index e6ecd707..68135951 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat index bb9546b5..4a459306 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat index aed66812..a96c43ff 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 7af6b5e7..3951aa26 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat index 9041df7e..c5f03aeb 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 7ef46796..4931971a 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 8250e184..42108085 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 402ae700..9e092ac5 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index 8cbfbe5f..e99696e7 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/benzene_TBE(Full)_CBS.dat b/static/data/abs/benzene_TBE(Full)_CBS.dat index 1bcbf605..d305905d 100644 --- a/static/data/abs/benzene_TBE(Full)_CBS.dat +++ b/static/data/abs/benzene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index 9273aefb..5ce46ec1 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} _ 8.28 73 _ false diff --git a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat index d47692f2..e1c85f1e 100644 --- a/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat index 2d0e10fb..7f9b9f24 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 31799621..7c1b8ed7 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 7fcefc0d..fce8133f 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 908efddd..ec2930f2 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/static/data/abs/benzene_exp.dat b/static/data/abs/benzene_exp.dat index 3faab1a9..16e2481b 100644 --- a/static/data/abs/benzene_exp.dat +++ b/static/data/abs/benzene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 8631a465..9f563d24 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index 17fc2f92..694623d9 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index d482df5b..7c9a2edd 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 99c11155..d4efdb51 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index 6cd0b72d..eaa90c63 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 5a9170eb..fcd472b9 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index cbb3eaba..e59814b1 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 81f48bee..f4f8c6b3 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index bf57a669..468fdad1 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index 3f2297fd..45ecc3e6 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index 66dd0ef2..3665b828 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7f87067a..605ab442 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.95 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index e49018aa..a219a1c3 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 92b883f3..11c91bfa 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index f5f2fc02..bf7deb5b 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false diff --git a/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat index 9da29271..83500bd3 100644 --- a/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat index f5e86d20..286219e4 100644 --- a/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat index 7f69e704..d4e72c04 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat index 7012319c..c018aa91 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat index 94c8453c..af4906f5 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat index fcea7105..02271a62 100644 --- a/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat index 5f2f96ab..4d12aada 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat index 3a96d921..a2f28ec3 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat index 9eddb0a5..09d8e3b9 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat index 19a66488..cda3f237 100644 --- a/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat index 3a0f5bd2..1c20c571 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat index e74658e6..de660e32 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat index 404c2c52..bd2d8eea 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat index cb4c0bd3..2bb08578 100644 --- a/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat index 0e8fb8da..21002121 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat index 24594a2e..21cdaefa 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat index 2056327b..3e32f554 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat index f6cb7bcf..07ccc12b 100644 --- a/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat index 8cdc3f0a..e7c33ffe 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat index 5240dfd6..28032827 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat index 248ef207..c3d84907 100644 --- a/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat index 984f8673..3f02220a 100644 --- a/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat index b97b3aa9..ce88893c 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat index 3c283402..e3329815 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat index 3e13191d..2d6a374e 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_TBE_CBS_double.dat b/static/data/abs/beryllium_TBE_CBS_double.dat index d819ee0f..80609e76 100644 --- a/static/data/abs/beryllium_TBE_CBS_double.dat +++ b/static/data/abs/beryllium_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D _ 7.06 34 _ false diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat index 23597d9c..ef78dfe0 100644 --- a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat index d86fa4af..7e9d0ce4 100644 --- a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat index a973bb91..83b85ea4 100644 --- a/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_1 1 2 B_1 _ 1.18 _ _ false diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat index d99a3df5..4fc64e19 100644 --- a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_1 1 2 B_1 _ 1.19 _ _ false diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat index 56ea4dba..afcc6cd7 100644 --- a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_1 1 2 B_1 _ 1.20 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat index d383e136..70ce7606 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat index e9b29ce0..86a0f240 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false diff --git a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat index 2353f7d7..6ce05b7c 100644 --- a/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat index 7b7c7b03..8ecc72a8 100644 --- a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat index c36b3b7c..2fd1227a 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat index 71dcf160..a7318088 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat index 02cbbc62..7f64f313 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat index bfbdd29f..44cc2e16 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat index eea14948..63441d08 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat index 6b6e007f..c0fbe623 100644 --- a/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat index 0d0c95cf..e652787b 100644 --- a/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d).dat b/static/data/abs/butadiene_CC3_6-31+G(d).dat index cee33d9e..b30bfb0c 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat index bb030717..daf6475a 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat index aee64a9a..70ea3630 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat index 3a773419..4021e8fd 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index 2fddfb65..c1643e49 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat index acdf0534..24b4df95 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat index 62de8854..9add2807 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat index 24c508c2..707dde51 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat index c692ca25..f591ee7c 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat index a201fbf3..b8197448 100644 --- a/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat index a0fca7c7..634a3ee5 100644 --- a/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat index ba7f3304..3223c713 100644 --- a/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat index 54cb781b..a588d012 100644 --- a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat index 64bb1985..c457fb32 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat index 2f28b105..2ca05c75 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat index 0d9592f2..55ede98c 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.27 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat index 216f5d48..f99e5322 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat index 9d9860dc..d852de0f 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat index dcbde78d..1fba0d83 100644 --- a/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat index 68fdf13c..504a2326 100644 --- a/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d).dat b/static/data/abs/butadiene_FCI_6-31+G(d).dat index 2fca9560..f9f3c447 100644 --- a/static/data/abs/butadiene_FCI_6-31+G(d).dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat index 4fa54025..f620bae6 100644 --- a/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false diff --git a/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat index c48ccbd7..033c18ea 100644 --- a/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false diff --git a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat index 1ee0b045..0c65507b 100644 --- a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat index bc652c79..ecca49c2 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat index c2eb2728..0939c567 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat index c23e9f93..46bc22b5 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 0c58d48c..48f9cde7 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat index 03de7e59..0c3fcf26 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat index cd73c9cc..45e93e9a 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 0ae17436..7f6afe86 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 846ac376..6f352327 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 9af8cbc9..9708a1f0 100644 --- a/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/butadiene_TBE(Full)_CBS.dat b/static/data/abs/butadiene_TBE(Full)_CBS.dat index e9deda86..96a32b7e 100644 --- a/static/data/abs/butadiene_TBE(Full)_CBS.dat +++ b/static/data/abs/butadiene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat index d2bac7d9..698f3e99 100644 --- a/static/data/abs/butadiene_TBE_CBS_double.dat +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 6.50 75 _ false diff --git a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat index d3f2a2b8..c5d15a32 100644 --- a/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat index 30bf37d7..c88c6697 100644 --- a/static/data/abs/butadiene_exp.dat +++ b/static/data/abs/butadiene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat index 0a096e8d..171402dd 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat index 690d34db..1041cb29 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat index fcae11c9..b0c049bc 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat index 811ebde6..a0874918 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat index 3ea1d3ec..16ccd908 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat index b6e9d9d1..c5a19666 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat index 1c427a37..5fe270c0 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat index 9e8b6f9b..d3e8a973 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat index 66df47e4..d1501b59 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat index d566bba0..a436bf4c 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat index 94c9fd33..a6426465 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat index 9607dadb..c712f216 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat index a15434c2..0974549d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat index ffc7aae6..751dffb8 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat index ee04a733..419392f4 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat index 1ebee45f..4cf74f75 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat index 7e894613..ebac8e25 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat index 6dab281a..1e1acd47 100644 --- a/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat index 3dc2fb28..44cba5d6 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat index d11303e4..406fb857 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false diff --git a/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat index 7ba8edcf..75f274e4 100644 --- a/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat index ad1806f5..65adbd89 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index bc937a48..89b10723 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index cb657a76..9b97e680 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index 35ad61cf..b8dcf24c 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat index bd171ed8..539b681e 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index 061f85d4..5e62b604 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 3499f49a..726e5780 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 16f1d891..2811a880 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index f2fa7aa3..7e0ee86d 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g _ 2.06 0 _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat index 21c49e90..1b0f9493 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat index d35e2edd..42748c11 100644 --- a/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat index 3662ff42..671786bc 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat index e2cfd86c..c6548754 100644 --- a/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat index 4dba6925..f467a54e 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false diff --git a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat index 6be9dfe4..79c60449 100644 --- a/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat index b81cf9e0..761b9ca7 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat index 78660b05..4a81efb6 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index eab48d7d..a7609879 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index e94c7ae2..635bfbc1 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 0caf0ffd..8be5f959 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 5c5a5434..323932ab 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 8a0ec9c9..8be6a085 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat index 87330494..a99e38fb 100644 --- a/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat index 2b1f6bbd..aeb82579 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat index fae55601..739fbbef 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat index 829fedb0..3d3efafc 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat index e96f16da..780f257f 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat index 0a93a76a..154292a4 100644 --- a/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat index 6a85723e..ea866550 100644 --- a/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat index f48da07f..2937d748 100644 --- a/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat index b6737a76..1b89c4cd 100644 --- a/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat index 42980f85..99993d1a 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat index 88660cc0..22fe61dc 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.66 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat index 71dec3e2..e5720b5c 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat index 9ea561d1..ac4e0bba 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat index a1e9374d..66b71505 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.67 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat index b30296e3..92228956 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat index 7c994604..7591e328 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat index a9345a33..9606beab 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat index 4dc27a77..77aa6b89 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat index 6efe13af..d1dcf739 100644 --- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false diff --git a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat index 21c95535..6c89d5fe 100644 --- a/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat index fc159d02..85cc1084 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat index 252ab5bb..750244dd 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.50 _ _ false diff --git a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat index cd9f158b..2977d15e 100644 --- a/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat index adb89d18..55bd5ce8 100644 --- a/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat index adc1e6b5..47443731 100644 --- a/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.168 false diff --git a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat index f416f594..c12c6edb 100644 --- a/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.168 false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index ea8ef555..2c527fe1 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat index 485da717..fe21ddb6 100644 --- a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat index 853215ff..7a765db8 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat index 8fb3a0be..eef12771 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat index 1c84af45..9f645b72 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat index 5ff2d3ea..ae2091c1 100644 --- a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat index aa9bb0f6..a7e06d1e 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat index bd4be567..b6e8ecda 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat index ea7aaf31..75bcd04e 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat index 4d2fe4ff..5c308b2d 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat index e3182dfd..a6910870 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat index f6e326b3..8f0f601d 100644 --- a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat index 1087a9df..b31b28dc 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat index d6489218..5c236ba2 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat index 93a57370..3d1f95a6 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false diff --git a/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat index f96d380b..7b8a7a58 100644 --- a/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat index 7f64ea52..3f4f2d3e 100644 --- a/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat index f40328ea..b9a249d3 100644 --- a/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat index 4e5bfd65..fe54baec 100644 --- a/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat index ccaceeb1..0f8816f4 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index e8f64622..14594826 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index 465e05e5..840480eb 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index f26d3ad2..9220a456 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat index d9d75890..5dd9f576 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index f8b7288c..c4cea4b5 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 7409e4fb..1580142e 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 0a3209b5..3ca39db3 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat index 520fefe0..685f4a1e 100644 --- a/static/data/abs/carbon_trimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g _ 5.23 1 _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat index 66741a46..0bb57c57 100644 --- a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.22 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index d777b5a7..68e22cb1 100644 --- a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.27 _ _ false diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat index d7d4a602..174a09cf 100644 --- a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat index dbd854bf..caf421e0 100644 --- a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.47 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 8da9af17..73c34d08 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.28 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 997f214d..8fd9604c 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.29 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat index 24dc76ee..ae724fff 100644 --- a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.33 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat index 3b0ca2a5..0989e3af 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat index 1a2c4173..f44eb367 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.34 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat index 23b3f822..5b7730ca 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 _ _ false diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat index 615f36a7..90823efd 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index ed071b5d..14cba752 100644 --- a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat index 21dd2451..96ad00ff 100644 --- a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat index f89bfb4f..2f6325fa 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.30 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat index 5205b820..7df2e895 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat index 62d90707..c747a81f 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.28 _ _ false diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat index c7a196af..1708b561 100644 --- a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.36 _ _ false diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat index 4ce5fd9e..7c90b2eb 100644 --- a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.38 _ _ false diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat index c6cc27a5..063902ee 100644 --- a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.39 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat index b5acb683..9383b9da 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.30 _ _ false diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat index b2a410c8..202b47c8 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.32 _ _ false diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 1fe422a1..aecff1ce 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.47 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d8b711d1..a1b11485 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.04 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a7730e11..81f52b07 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.27 _ _ false diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 385057fd..2fd32d75 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.48 _ _ false diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index fe0aa4d7..301fe8f9 100644 --- a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.07 _ _ false diff --git a/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat index 325c1fd7..be6a171c 100644 --- a/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat +++ b/static/data/abs/carbonylfluoride_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 _ _ false diff --git a/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat index 4b2ef164..95a9ac0f 100644 --- a/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 7.31 91.1 _ false diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index ccd09314..afd50aae 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.46 _ _ false diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index 423ad9b4..d56cb8a5 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.44 _ _ false diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index 54f22097..49acb313 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.41 _ _ false diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index eed5dd43..83eda27d 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.58 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 08aedf80..f7c81622 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.57 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index 4af93f8a..ec0ca03b 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.57 _ _ false diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index 250f346d..79aabe71 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.59 _ _ false diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index d729c631..1c712279 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.71 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index 62438f0c..2ff465d5 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.59 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index 58824efb..32c181bd 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.69 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index 9b4174e0..93c07d73 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.60 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index 5039be34..4fae6206 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.61 _ 0.002 false diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 0c438c65..92077a94 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.59 _ _ false diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index 66543f53..81c50536 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.61 _ _ false diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index d1739ba3..8e2740fe 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.70 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index f144c5da..bafd2129 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.70 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index 3cf60157..96775328 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.69 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index 72c5bbff..1b6e216d 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.60 _ _ false diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index 2acad832..e70f519c 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.61 _ _ false diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index 1f536d23..4728da11 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.59 _ _ false diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index 6218b681..5951defb 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.36 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index 3cee15c2..29334443 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.68 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat index 54020dc8..364a8b65 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 3 B_1 _ 1.22 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index afd5307a..b56cca3b 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.64 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 16975919..db7b419f 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.44 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 022d4ea6..f3a13ecd 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.58 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 3eb7256c..5afd8202 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.67 _ _ false diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index 4a06c9fc..a3d584ee 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.35 _ _ false diff --git a/static/data/abs/ccl2_TBE(Full)_CBS.dat b/static/data/abs/ccl2_TBE(Full)_CBS.dat index f57ee380..98387c84 100644 --- a/static/data/abs/ccl2_TBE(Full)_CBS.dat +++ b/static/data/abs/ccl2_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.57 _ _ false diff --git a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index 79f5d5b2..2394787b 100644 --- a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 2.59 93.7 _ false diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 7411fd4b..36bae9fc 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.44 _ _ false diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index 50aa00cc..dd6b4dd5 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.40 _ _ false diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index 7e38f144..5267b7fa 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.35 _ _ false diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 88906f8c..d9c44fc7 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index 0171de6d..7c79458c 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 32d6fab8..ccde913e 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index 0d2fb68e..2a71258b 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat index a26dd580..1974e204 100644 --- a/static/data/abs/cclf_CC3_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat index dbe63a76..81b58777 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat index 24518169..12a64ef8 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat index 0cb53d13..d49ac39c 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat index 076227db..c7f96f58 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ 0.007 false diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index 3a929b93..60205f5a 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index c1b6e492..b7e27e33 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat index 7cebcf61..e1120cfe 100644 --- a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat index ea373022..b73b08e9 100644 --- a/static/data/abs/cclf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat index c4bbd62d..17e3513a 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index 56db1b6c..35ea07cd 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index b8361371..264f81f5 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index e438418e..b1f77bce 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 44ce7eb9..337c8a28 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.34 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat index dcd209ea..67ab13f9 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat index 99b2f964..10c0a50c 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index d187d9ea..81d64bf5 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.61 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 3bdcfcb1..38fa4a7b 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 24d8b826..891335af 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index cd15b816..743fe0d8 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index a3f70109..df7fe5e7 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false diff --git a/static/data/abs/cclf_TBE(Full)_CBS.dat b/static/data/abs/cclf_TBE(Full)_CBS.dat index a7a60c4b..8364a22e 100644 --- a/static/data/abs/cclf_TBE(Full)_CBS.dat +++ b/static/data/abs/cclf_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat index dac5f8e1..31173b20 100644 --- a/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 93.9 _ false diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index 80987d57..109ec79e 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.94 _ _ false diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index c6a20d26..9269b66b 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.90 _ _ false diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 04768054..675713ad 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.86 _ _ false diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index 7727506f..5906d60c 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.09 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index 32f515f0..139bc333 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.02 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index 47172300..366fe316 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.02 _ _ false diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat index aaa4f404..042b0c19 100644 --- a/static/data/abs/cf2_CC3_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.18 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat index 455c49b7..1d89c58b 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.05 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat index 3bec69b6..5af4e924 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.12 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat index 7475bcdd..f6012f25 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.06 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat index c1b576bc..45c341e3 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.07 _ 0.034 false diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index 3da08fab..6051bbd4 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.07 _ _ false diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index 0513c855..38565b1a 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat index 8ad0a70a..8bb5be1a 100644 --- a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.18 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat index d182e810..28276ded 100644 --- a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.11 _ _ false diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat index e8fa0c28..9a09657d 100644 --- a/static/data/abs/cf2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.18 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat index 627d654c..9acaae5d 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.11 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat index d40e7b42..f40ac129 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.06 _ _ false diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index 37a43c12..67f68ec9 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.09 _ _ false diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 09070018..efd05a38 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.06 _ _ false diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index 9c65e56a..9054933f 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.90 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat index 6b8fc4d4..39ede7e1 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.12 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat index 8cb49912..7a280157 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.09 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index fe0f7e4d..13522c53 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.13 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 7aee25cb..84988075 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.89 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index ae8da971..685b08bc 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.05 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index d1f5f659..3cfcb824 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.15 _ _ false diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index 8582607e..aa772346 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.90 _ _ false diff --git a/static/data/abs/cf2_TBE(Full)_CBS.dat b/static/data/abs/cf2_TBE(Full)_CBS.dat index 513750c3..1086715f 100644 --- a/static/data/abs/cf2_TBE(Full)_CBS.dat +++ b/static/data/abs/cf2_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.07 _ _ false diff --git a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat index e8541f23..c4fe5298 100644 --- a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 5.09 94.7 _ false diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat index 557756d6..06255c4a 100644 --- a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat index 6e5322f4..01cb9037 100644 --- a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.87 _ _ false diff --git a/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat index d806c1f3..80c5df9e 100644 --- a/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat index fbbf4f15..8e03d691 100644 --- a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.86 _ _ false diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat index 46909f07..1a16df0c 100644 --- a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.89 _ _ false diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat index 01fde46f..81595e75 100644 --- a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Delta _ 3.10 _ _ false diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat index 67651cbf..d81e5599 100644 --- a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Delta _ 3.17 _ _ false diff --git a/static/data/abs/ch_TBE_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE_aug-cc-pVTZ.dat index bda8da0f..e6bb02a6 100644 --- a/static/data/abs/ch_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Delta _ 2.91 _ _ false diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat index f73e07c7..0e551df6 100644 --- a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Delta _ 3.11 _ _ false diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat index a1601e1a..8f3c6ef9 100644 --- a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Delta _ 3.18 _ _ false diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat index 06cbf5a6..cc027c40 100644 --- a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 1.36 _ _ false diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat index e3d605a2..1ad32e56 100644 --- a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false diff --git a/static/data/abs/cn_TBE_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE_aug-cc-pVTZ.dat index da6ce88b..486ebd20 100644 --- a/static/data/abs/cn_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 1.34 _ _ false diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat index e77d2b5d..4c100468 100644 --- a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 1.40 _ _ false diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat index 182a9365..a0ff9cd7 100644 --- a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 1.56 _ _ false diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat index 90347d35..1a042ff9 100644 --- a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.77 _ _ false diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat index 636973ff..5772dc2c 100644 --- a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.25 _ _ false diff --git a/static/data/abs/cno_TBE_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE_aug-cc-pVTZ.dat index 212d0221..7f36b250 100644 --- a/static/data/abs/cno_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.61 _ _ false diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat index 150fa279..c847d36a 100644 --- a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 2 2 \Sigma^+ _ 1.75 _ _ false diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat index 2e7c1309..b8d1856a 100644 --- a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 2 2 \Sigma^+ _ 2.24 _ _ false diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat index d3a978bc..4dc2076c 100644 --- a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat index 815b8cc4..a4301ddb 100644 --- a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 3.29 _ _ false diff --git a/static/data/abs/co+_TBE_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE_aug-cc-pVTZ.dat index cad3e722..2a1f407f 100644 --- a/static/data/abs/co+_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 3.28 _ _ false diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat index eff1acfd..e9270c9c 100644 --- a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 3.33 _ _ false diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat index 776f97fb..7e123c27 100644 --- a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Sigma^+ 1 2 \Pi _ 3.60 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index fe667a3e..051ec33b 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 9facec3b..4b2c65fb 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat index 52ebcff7..b29954e2 100644 --- a/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.68 _ _ false diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 72d7020b..f394594e 100644 --- a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 3dca6dff..ef7c1f79 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index 52869ec3..d6a6931a 100644 --- a/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 93003fd5..3a5e7ed2 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index a647f0ae..c30d0902 100644 --- a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat index c99e1ec1..8836f924 100644 --- a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat index f8e81780..136c1337 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat index f0729d57..559222ab 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat index b3685104..b0315c6c 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 1b8f4b27..2ce0345a 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index d0854485..741c0c8a 100644 --- a/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat index f8081eea..4503d1b6 100644 --- a/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoacetylene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 981ace62..18bcc0fa 100644 --- a/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index 7b73bec2..00965f7e 100644 --- a/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat index bcc55842..b842f252 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index ec46db05..a1403a55 100644 --- a/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.91 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat index 084d36ff..c78c9400 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.04 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index 16b74e9a..d7f0b48d 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.92 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 047a5498..4be3e3ea 100644 --- a/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.81 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index ff548fc8..f755ccdf 100644 --- a/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 0b917469..b82d5274 100644 --- a/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat index d8a3558a..aeed9d85 100644 --- a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 6.02 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 7cb618aa..4991fc34 100644 --- a/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.84 _ _ false diff --git a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index f11d26d3..03cc8948 100644 --- a/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.78 _ _ false diff --git a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index d482b551..d21ce209 100644 --- a/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat b/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat index 61440db6..a20b580c 100644 --- a/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat +++ b/static/data/abs/cyanoacetylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.79 94.3 _ false diff --git a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat index 1ca65be8..88934297 100644 --- a/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 94.3 _ false diff --git a/static/data/abs/cyanoacetylene_exp.dat b/static/data/abs/cyanoacetylene_exp.dat index efca2167..56692059 100644 --- a/static/data/abs/cyanoacetylene_exp.dat +++ b/static/data/abs/cyanoacetylene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.77 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat index b5170f23..dd542208 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 9a0b8487..967ed6fb 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index 96802537..98e4e7a8 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index e4341b1c..2d0101a5 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat index 6456a34b..c56c76e3 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 94b25b37..d7e08e1b 100644 --- a/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 92711f8d..8bdcbee3 100644 --- a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat index 63a5bfbd..dd8afc88 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat index 5d1408ad..4ab8e3d0 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat index 328bf00d..480fa479 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat index c3cbb8d1..38ac1e37 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 1c0b348f..f680ba00 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat index f10445c8..f8057258 100644 --- a/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanoformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 08099755..81263ae5 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index e6f2e8f9..9330f26f 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat index 0ab09309..ddf8f1ca 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat index 097f267e..fc02b188 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat index f2e4b62c..bd706dfd 100644 --- a/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.81 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat index b79ecc22..c7140b20 100644 --- a/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 2e734d56..17ef09ca 100644 --- a/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat index dc472e26..eb85a442 100644 --- a/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanoformaldehyde_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat index ecbef18f..40bb54a1 100644 --- a/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index db331656..8d58caa0 100644 --- a/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat b/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat index 42a4c581..d64cc6a5 100644 --- a/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat +++ b/static/data/abs/cyanoformaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 89.8 0.001 false diff --git a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat index 2270cb6b..2efb0d68 100644 --- a/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanoformaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.8 0.001 false diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat index e4580256..43dbc126 100644 --- a/static/data/abs/cyanoformaldehyde_exp.dat +++ b/static/data/abs/cyanoformaldehyde_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.26 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat index 3631ea95..0c7a4950 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index 1b4371fe..d8b61093 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false diff --git a/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat index 62d0e460..044f8cc3 100644 --- a/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 5d0c2747..b858f208 100644 --- a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat index ba96bab4..155e40ac 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat index 0d303aa4..2196a0d7 100644 --- a/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index a4b4be34..815b21ce 100644 --- a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 37eda81a..c3395535 100644 --- a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false diff --git a/static/data/abs/cyanogen_CC3_6-31+G(d).dat b/static/data/abs/cyanogen_CC3_6-31+G(d).dat index 0ae103bc..4e7a98b3 100644 --- a/static/data/abs/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat index cf986f88..6a4162a0 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat index a8399f43..003ec95c 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat index da0ae105..0d83f74e 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat index ed1334bf..f8926759 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat index 81ddda5c..7fb935bf 100644 --- a/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false diff --git a/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat index f336a9c3..35bbe78a 100644 --- a/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.38 _ _ false diff --git a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 1e5f6941..b25f5d69 100644 --- a/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index 287af347..2fdbfe0c 100644 --- a/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat index be1144c1..7b982059 100644 --- a/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.62 _ _ false diff --git a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index 64277e70..6d1e6bcb 100644 --- a/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.51 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat index 06e3bde7..3e326538 100644 --- a/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyanogen_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.63 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat index b24b660c..808d616b 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.52 _ _ false diff --git a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat index b6fb3ea4..0c3fa3e2 100644 --- a/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.40 _ _ false diff --git a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat index bd6228cf..c2d44e99 100644 --- a/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false diff --git a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 9da72aa6..9762cfa1 100644 --- a/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/cyanogen_FCI_6-31+G(d).dat b/static/data/abs/cyanogen_FCI_6-31+G(d).dat index d358bb68..2646e584 100644 --- a/static/data/abs/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/abs/cyanogen_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.58 _ _ false diff --git a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat index 46f09088..620d2981 100644 --- a/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyanogen_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 6.44 _ _ false diff --git a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 0933ff3f..df7eb644 100644 --- a/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/cyanogen_TBE(Full)_CBS.dat b/static/data/abs/cyanogen_TBE(Full)_CBS.dat index 79804299..100c1115 100644 --- a/static/data/abs/cyanogen_TBE(Full)_CBS.dat +++ b/static/data/abs/cyanogen_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false diff --git a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat index b5ec2819..c96426d4 100644 --- a/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyanogen_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 94.1 _ false diff --git a/static/data/abs/cyanogen_exp.dat b/static/data/abs/cyanogen_exp.dat index dc727821..80d68e98 100644 --- a/static/data/abs/cyanogen_exp.dat +++ b/static/data/abs/cyanogen_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Sigma_u^- _ 5.63 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat index 1a4bb040..c284d137 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat index d88bb891..f5c5be92 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat index 12c31902..5cc7d034 100644 --- a/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat index 3e2fe7c7..ee05da7c 100644 --- a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat index 2d23d736..0442cf75 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat index 412ebc36..075d618f 100644 --- a/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat index 43f1c63f..b657a5eb 100644 --- a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat index 409ff9c9..6f68c0c8 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat index 36823700..4daf8712 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat index 46d95121..cf460859 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat index 5f0d4c70..368f5ff7 100644 --- a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat index 2951de7e..00861459 100644 --- a/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat index 8717b567..ca71e7e7 100644 --- a/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat index 96cf4662..52e44628 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat index 6e06b486..0462d0de 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat index 0bfa629d..aca7a1a8 100644 --- a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat index c92ecde1..88e3d51a 100644 --- a/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat index 3beab304..af6c2d89 100644 --- a/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat index 68d3ea6c..db7b016f 100644 --- a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false diff --git a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat index 7bfd3583..6963df83 100644 --- a/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat b/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat index 2f8eabeb..dd7c4f0d 100644 --- a/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat +++ b/static/data/abs/cyclopentadiene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false diff --git a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat index 933e6790..95439f57 100644 --- a/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadiene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.56 93.8 0.084 false diff --git a/static/data/abs/cyclopentadiene_exp.dat b/static/data/abs/cyclopentadiene_exp.dat index 955debcb..e9a97a96 100644 --- a/static/data/abs/cyclopentadiene_exp.dat +++ b/static/data/abs/cyclopentadiene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat index b83ddd11..fefe01bd 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat index c4710e3e..b5029dd6 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index 3d8b4f57..074b355b 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat index 0a31a230..314880b1 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index bff04126..ac829e95 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 87.2 _ false diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat index fc03fb6c..f9c922ee 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat index 8ebc4006..1463f3c7 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat index ea9b5bc0..125c84eb 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat index efaeaa7e..7a60c60c 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat index 53261be8..ec80bae2 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat index ebb9339f..f704967e 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.89 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 263e40bc..605e0d93 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index bad2633b..a2882941 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat index 55ef4100..b8c8b86c 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat index de9287f6..c5cc25f5 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat index 5a5ecfe5..e5ab9cb3 100644 --- a/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index 3f0a4dc1..e5b3adcb 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index b557e38e..dd21691b 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index 27bfe3f7..78ab1f46 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 162c9360..be9c9fd1 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index b0fe0a31..335a5ee9 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index 9f1ed97d..988345df 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index b78e8474..a73d2463 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 5fded89d..037fffe0 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index 201cdf3e..27eff381 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index 745f3022..3850751c 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index 1abfe27f..220e5637 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 3c1d9efb..cb856ac3 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 134e4948..ebb6b87d 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index 276e6a20..599ac206 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat index c961031e..1d7cfd37 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false diff --git a/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat index eeee91ba..29db8ea0 100644 --- a/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat index 8e698348..ea9f72f2 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index db4f023c..b6691751 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat index 5d72e0b4..b832e4cb 100644 --- a/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.65 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat index 72dc5512..327539c9 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index c18c9428..0ceeb000 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat index 12c6bd49..e9a05156 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat index 3715e33d..3758e4ff 100644 --- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false diff --git a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat index 61c16f21..863104b7 100644 --- a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat index 431bd947..d8795b14 100644 --- a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat index 34c605b3..35c7880d 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.72 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat index 16cf6d4b..021c431f 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat index 8a6572ea..0ac2dce8 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat index 195f439d..2bb31036 100644 --- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index 0a57e33d..22cac484 100644 --- a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat index 12180f81..2ffe4c4d 100644 --- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat index 2b789587..de28273f 100644 --- a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat index 5a008b69..7160eca9 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat index b10b510f..38c3cbcb 100644 --- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat index be4f42b2..22bb25da 100644 --- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat index 00a1d217..b98cd267 100644 --- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90 _ _ false diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat index c016e729..6aed4931 100644 --- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false diff --git a/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat index 00986bc0..c3e59a63 100644 --- a/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.7 _ _ false diff --git a/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat index fbc6dc01..61ea8d64 100644 --- a/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.6 _ _ false diff --git a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 57549a61..69729452 100644 --- a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false diff --git a/static/data/abs/cyclopropene_TBE(Full)_CBS.dat b/static/data/abs/cyclopropene_TBE(Full)_CBS.dat index fcb8ac98..ae93bb14 100644 --- a/static/data/abs/cyclopropene_TBE(Full)_CBS.dat +++ b/static/data/abs/cyclopropene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false diff --git a/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat index 2a001e1f..0f907ac1 100644 --- a/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 92.8 0.001 false diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat index 6167104f..7aa2fddb 100644 --- a/static/data/abs/cyclopropene_exp.dat +++ b/static/data/abs/cyclopropene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 6.45 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat index 3ebacabb..ae76bed0 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat index 5707daf4..95c07556 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat index 2f3e6cf5..d9bcb7ed 100644 --- a/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat index 4cedf60a..9a9568b3 100644 --- a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat index b1307189..71a122e6 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat index 3e695903..2352a420 100644 --- a/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat index 2f5f7215..c431cba6 100644 --- a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.42 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat index a23c28bb..a6688fe5 100644 --- a/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat index 95e715e9..ecf67808 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.43 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat index d71e2a95..dbec3bfb 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.47 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat index d88c84f6..c9512981 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat index d42837c7..5e2f0456 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat index 32bfebfc..657a0b84 100644 --- a/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat index b842d425..d2d5bedc 100644 --- a/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenethione_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat index 5e81ef59..96be9f09 100644 --- a/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat index ef1a4322..624c1ce2 100644 --- a/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat index 3cb7ce37..73a6a681 100644 --- a/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat index 46abdc32..3a182ab4 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat index 42f345b3..97ff2530 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat index 75eaf697..ea9ea2bb 100644 --- a/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.41 _ _ false diff --git a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat index f4533875..88c9b7cf 100644 --- a/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat index a21a14ed..a076743f 100644 --- a/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat b/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat index 861c0891..90d8f3b2 100644 --- a/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat +++ b/static/data/abs/cyclopropenethione_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.45 _ _ false diff --git a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat index 29ec86c2..1dab30f2 100644 --- a/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat index 6445ed44..c6d76013 100644 --- a/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat b/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat index cbf1653a..0096f442 100644 --- a/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat +++ b/static/data/abs/cyclopropenethione_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false diff --git a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat index ecc149ef..ffced232 100644 --- a/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenethione_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.41 89.6 _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat index 6c673393..0acaec58 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat index c07a90f8..424b0921 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat index eaa5396a..7c1dc806 100644 --- a/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat index ada048cd..286930ac 100644 --- a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat index b2d97b6a..a6a94cce 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat index 8402d939..29ba23e8 100644 --- a/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat index 84095985..8a9b8a6e 100644 --- a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat index baa8f616..a214be09 100644 --- a/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat index 38247d7d..9fcd55f9 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat index 1db71ddb..fed8c0c1 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat index 2a8211e2..6e7c031c 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat index db91eb55..befbdcfe 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat index b6ac4424..b61b30b6 100644 --- a/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat index e56b2010..6764e52f 100644 --- a/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropenone_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat index c6f3849c..0e29f4aa 100644 --- a/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat index 7eda53c1..efaddc20 100644 --- a/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat index 4834d05a..e9cfe9c7 100644 --- a/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat index db634ae5..c7455537 100644 --- a/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat index aee1dc89..d7eecfaa 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat index 0b51f4d0..11d7ea19 100644 --- a/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false diff --git a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat index d0321c74..2b513cf4 100644 --- a/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat index 58d03053..22eece7f 100644 --- a/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat b/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat index 236b9b12..d052cd9b 100644 --- a/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat +++ b/static/data/abs/cyclopropenone_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat index fea9f717..73225760 100644 --- a/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat index edfcd211..0fc34e24 100644 --- a/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat b/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat index 2fc2e03a..50ff2197 100644 --- a/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat +++ b/static/data/abs/cyclopropenone_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false diff --git a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat index f1431fe3..2d8f90f3 100644 --- a/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropenone_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false diff --git a/static/data/abs/cyclopropenone_exp.dat b/static/data/abs/cyclopropenone_exp.dat index a9129f94..e5d23db5 100644 --- a/static/data/abs/cyclopropenone_exp.dat +++ b/static/data/abs/cyclopropenone_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat index 6ed89140..ca739478 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index a1a8e23c..49dc0ba0 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat index a1d0cdf9..cedf0b81 100644 --- a/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index c9e66fea..1ef5a929 100644 --- a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat index 1f2000c2..df78b184 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat index 4eb580db..8735eb5d 100644 --- a/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat index d548a096..f5d346e5 100644 --- a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 053fbb70..a1af7ddf 100644 --- a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.34 _ _ false diff --git a/static/data/abs/diacetylene_CC3_6-31+G(d).dat b/static/data/abs/diacetylene_CC3_6-31+G(d).dat index fb114c52..f32bbfb5 100644 --- a/static/data/abs/diacetylene_CC3_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat index 6404d753..5380b5b1 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat index 74e4ee40..1f758a2b 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.44 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat index ce417720..d723865c 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat index 417e9ced..506808b3 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat index ce2870c1..f39ee4fe 100644 --- a/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat index 62db9cc6..57ff94a4 100644 --- a/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diacetylene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false diff --git a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat index 67b15843..e6905e86 100644 --- a/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat index 8447b2ca..bbcb03e3 100644 --- a/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat index f20592ac..7f8acd9a 100644 --- a/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.56 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat index 1a2714ff..4ddfb201 100644 --- a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.43 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat index 96017269..7f57c1e6 100644 --- a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.58 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat index 92e7173c..fcdbdc2a 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.45 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat index 90bb81ce..ea4ca549 100644 --- a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.35 _ _ false diff --git a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat index 2fbb15d2..8e45ee64 100644 --- a/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.41 _ _ false diff --git a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat index 6d20465c..68e1b549 100644 --- a/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.62 _ _ false diff --git a/static/data/abs/diacetylene_FCI_6-31+G(d).dat b/static/data/abs/diacetylene_FCI_6-31+G(d).dat index c2430a19..7d4603e2 100644 --- a/static/data/abs/diacetylene_FCI_6-31+G(d).dat +++ b/static/data/abs/diacetylene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.52 _ _ false diff --git a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat index 3857d640..d40fba0e 100644 --- a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.47 _ _ false diff --git a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat index a97f2375..765de7ad 100644 --- a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 5.33 _ _ false diff --git a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 6a7cae0f..0f741122 100644 --- a/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/diacetylene_TBE(Full)_CBS.dat b/static/data/abs/diacetylene_TBE(Full)_CBS.dat index ca21254c..9d79414f 100644 --- a/static/data/abs/diacetylene_TBE(Full)_CBS.dat +++ b/static/data/abs/diacetylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false diff --git a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat index 37ae13a4..ea9ea977 100644 --- a/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diacetylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false diff --git a/static/data/abs/diacetylene_exp.dat b/static/data/abs/diacetylene_exp.dat index ea0e6161..69a71fdd 100644 --- a/static/data/abs/diacetylene_exp.dat +++ b/static/data/abs/diacetylene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Sigma_u^- _ 4.81 _ _ false diff --git a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat index cf1f5dd6..2d404520 100644 --- a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat index f8d5217a..6cceee9a 100644 --- a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat index 739f9525..ad4def13 100644 --- a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat index b0f4cff1..be93f97c 100644 --- a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false diff --git a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat index 94d212c4..33a3b2f2 100644 --- a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat index c95d9aa4..c2924aad 100644 --- a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat index 561dff81..0fb40c4e 100644 --- a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat index 50e761d6..836f9b91 100644 --- a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat index c7712a92..6b45c61a 100644 --- a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat index 6ba54065..ca38a111 100644 --- a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat index 68684e26..b8ae2f23 100644 --- a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 934f07fd..280360aa 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index e93897d0..4eeb047b 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false diff --git a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat index 1009157c..83683b95 100644 --- a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false diff --git a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat index c01a3f8a..ba08a1f3 100644 --- a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat index 528d0dd5..00be810e 100644 --- a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat index d59a46a5..d36bd8bf 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 43332f9c..579ab7b1 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat index 5399e126..0d55a39c 100644 --- a/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.04 _ _ false diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat index 2042fb54..dd4cd828 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index e29bb7b2..d418a05c 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat index c4a1a77e..fb97fd86 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false diff --git a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat index 9c6ee395..64ea05db 100644 --- a/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false diff --git a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index 036b76fb..185c3282 100644 --- a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 9e937481..2f38891e 100644 --- a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/diazomethane_CC3_6-31+G(d).dat b/static/data/abs/diazomethane_CC3_6-31+G(d).dat index cdde67cf..923677a7 100644 --- a/static/data/abs/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat index 31541933..945f318d 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat index 2f2b613b..3caf6c3c 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat index d0a8dd57..48273a50 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat index d00d68ac..4b73b13d 100644 --- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 6a2de824..6a03bfcf 100644 --- a/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 4548daeb..23eea138 100644 --- a/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.10 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat index 20bab59f..c6eadcf3 100644 --- a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat index b4358e84..fdcf7b9b 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat index 4abfa4cc..2cf15831 100644 --- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat index f75af017..4271ce00 100644 --- a/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.19 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 2513ca72..01576fec 100644 --- a/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index da78a747..09d05a1e 100644 --- a/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat index 00d26568..3a569b81 100644 --- a/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.09 _ _ false diff --git a/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat index f51d85a9..72eb5357 100644 --- a/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false diff --git a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 2694a5ed..af9ca6a8 100644 --- a/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.20 _ _ false diff --git a/static/data/abs/diazomethane_TBE(Full)_CBS.dat b/static/data/abs/diazomethane_TBE(Full)_CBS.dat index 871fef11..95eb5303 100644 --- a/static/data/abs/diazomethane_TBE(Full)_CBS.dat +++ b/static/data/abs/diazomethane_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false diff --git a/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat index 17ddf397..b867c428 100644 --- a/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat index bb78705a..aaf17b72 100644 --- a/static/data/abs/diazomethane_exp.dat +++ b/static/data/abs/diazomethane_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.14 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat index 662c1bd7..43663faa 100644 --- a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.74 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat index 162b7075..a5ae9836 100644 --- a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.63 _ _ false diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat index 999e18a2..85f06e58 100644 --- a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.52 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat index 29920c79..f21fc036 100644 --- a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.74 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat index eae93a7a..5159f84d 100644 --- a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat index 501891d6..d011e11c 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.80 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat index d511b11c..664f0003 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.73 _ _ false diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat index 6575d771..911cc9b3 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.74 _ 0.002 false diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat index 80da1452..01c3cb67 100644 --- a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.76 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat index 5d6966d7..e29882a1 100644 --- a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.75 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat index d20e9b39..15bf6bd5 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat index 5ae2d7a4..fd935de5 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.80 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat index ca3b29df..92e078c7 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.74 _ _ false diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat index 0c7519b4..51b565f6 100644 --- a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.83 _ _ false diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat index 2900bed2..b0b36694 100644 --- a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.89 _ _ false diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat index 2a3ff876..a8eb7bfa 100644 --- a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.94 _ _ false diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 3d4b9e9d..cdf48662 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.90 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 6f8603ae..484c655c 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.77 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 61a722b0..9b9249c1 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.97 _ _ false diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat index e42c165d..7b2036aa 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.97 _ _ false diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 3a707b70..56b58d3d 100644 --- a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.56 _ _ false diff --git a/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat index f8593747..0a754238 100644 --- a/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat +++ b/static/data/abs/difluorodiazirine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.73 _ _ false diff --git a/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat index 529337d2..414f75a1 100644 --- a/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.74 93.1 _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index 3df2fc9a..a5dbe2c7 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index fa1279c3..620c7bdc 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat index f3ad9519..3e2cd387 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 561b696f..0482cb00 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index 835fa154..ca0863e6 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 873e37ba..514ea7af 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat index 81952131..9d154a1f 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index fa929eb6..0bcbc943 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index a97b1cee..91c7b880 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index 54b13d4f..3af8c70e 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index 7cc0697c..7afae1d5 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index bd71610f..71be3ed0 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index fa414f40..0867a9a2 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index e70d009a..142749de 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index 565b9018..1630f95d 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 4c550e57..95dec7e6 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index 3149faaa..cdc18a7b 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat index 9d1ed836..91b08577 100644 --- a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat index 01c7d7e5..4fbd3a90 100644 --- a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index eedb0e2e..a377bfd7 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index b88bd9b9..a13dbf57 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index cb171378..78135663 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index cfd8a669..4962ad5a 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index 8181ec90..7a73e401 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index 612f9545..a8844e4f 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index c92980a3..0cb415ef 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 5be0224f..ccf2844d 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index 9fabd82e..1cf00868 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 015c4911..33a0874f 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index 1fda1176..6531dcb2 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index de3a32b6..eb11570b 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index f3794cf3..c9bac2b6 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat index d199403d..808d6895 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat index 49240025..2d0b4ca5 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat index 35ce16c5..7f892cb7 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index a4fc40c1..5a4892ac 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat index efbe0bd1..976d7bef 100644 --- a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat +++ b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false diff --git a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 17e31a03..1852c545 100644 --- a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index e3640e88..64b57e56 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat index 39a76f6f..9d827d49 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat index 3bd12dee..750e363d 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false diff --git a/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat index 31491709..ec25e976 100644 --- a/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat index 50564db4..93ab154d 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat index 95d5182c..733141a3 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat index 607991e7..fd6512dc 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat index 0af111a8..c83a9706 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat index b8b40475..2e8aae50 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat index 35ab4e42..afad4b3b 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat index f3de83e0..c536cbf2 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat index e25a366a..f3d8e492 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat index 0f5d1070..0c8bacc4 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat index 39d56e50..cfbd70ea 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat index 8533e623..bc7c3885 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat index 0a96a5ec..5cd56f88 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat index f8c00d22..f46c4d1e 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d).dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat index 6fb05591..19cd8d80 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat index aef552c1..9e6eb9d0 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat index ae62ff92..e35fc0c8 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat index 51db5a48..2ec56e28 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat index 61991b1b..03146622 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index a433625c..cec36d68 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat index 6ec77686..09abf6b0 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat index 70e38c1b..f92c72fe 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false diff --git a/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat index 98919c4d..208a881f 100644 --- a/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false diff --git a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat index 93392184..6b3836e0 100644 --- a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false diff --git a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat index 059543e5..6de18994 100644 --- a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat index 90ecd7b7..97659c5e 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat index b39a0792..0df8cf10 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat index 8022111f..a1cd8e31 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index 3cb27311..7eb130e1 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat index 0d1af3e0..2acb1590 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat index aa2a399a..17176226 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat index 5f4248e2..8e1cc245 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat index 69231177..10336d32 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat index 56a5f307..86b99333 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat index d4a32efa..b27f7d31 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat index 382a0431..cc1babcc 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false diff --git a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat index e3393b3e..8eaec445 100644 --- a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false diff --git a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat index 1d7ecfb7..afd66280 100644 --- a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false diff --git a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat index a7eb0328..bafbefb3 100644 --- a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false diff --git a/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat index dba301d6..8513d5b6 100644 --- a/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat index b748aafd..607e6335 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat index 5351bbc1..eff0e50f 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat index 71cc4171..a7dce02c 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false diff --git a/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat index 5c05eb5a..72b34339 100644 --- a/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat index 17c6ca6d..a995911d 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat index d90dad3c..dfb470f5 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat index 1fd818a3..2ae3bcd7 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat index 2665d713..6b828edf 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat index 2e234cf5..7f3470c0 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 528e1a32..9e16681d 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 3d795660..28926f2c 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 7231a965..d35e1f97 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat index 90a581b5..e9cc5597 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 66516e39..d6bcee8d 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 071d7d52..25c1b2e1 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat index a5db63fc..14267add 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat index e60b7edc..69b8e4f8 100644 --- a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false diff --git a/static/data/abs/ethylene_TBE(Full)_CBS.dat b/static/data/abs/ethylene_TBE(Full)_CBS.dat index 42c4abeb..1607a98e 100644 --- a/static/data/abs/ethylene_TBE(Full)_CBS.dat +++ b/static/data/abs/ethylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat index 63a237ce..99cadce0 100644 --- a/static/data/abs/ethylene_TBE_CBS_double.dat +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 12.56 61 _ false diff --git a/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat b/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat index 2c919afe..d2b06231 100644 --- a/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat index 3d0d5af4..08a2b404 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat index c922f461..64c24eaa 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 7fd63d7f..9fb6f25c 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 2bfbdca7..f3d48409 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat index 4460954e..06adfcfa 100644 --- a/static/data/abs/ethylene_exp.dat +++ b/static/data/abs/ethylene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat index df9c88b3..79a1094e 100644 --- a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.71 _ _ false diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat index 2b955344..4904d907 100644 --- a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.73 _ _ false diff --git a/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat index 4ff4fa6a..14556a60 100644 --- a/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.73 _ _ false diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat index 62468215..5010e222 100644 --- a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.71 _ _ false diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat index cb1bf503..9d62216d 100644 --- a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.74 _ _ false diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat index 5a408e21..007a6a1d 100644 --- a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.48 _ _ false diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat index db57ce14..195a91ab 100644 --- a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.49 _ _ false diff --git a/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat index fd204a95..9181fc53 100644 --- a/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.51 _ _ false diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat index 2a82bc14..643903ca 100644 --- a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.48 _ _ false diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat index d2d46de9..28a22d69 100644 --- a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 0.51 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 1b254a3b..c08594d6 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 58d6e401..7eb7b67d 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index a100b4c4..e22a42a9 100644 --- a/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 12dc208a..9f30abab 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 1b784ebd..93a593c3 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat index 91fa0dc9..5183cb10 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat index 2f977242..1f30e2f6 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat index 75150d7e..9d4decd0 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat index a5a6ecf8..39bb2d04 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index 546b8ad3..ffd4d4e5 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index 4fa7422c..3e8a4a78 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index d6e32f6f..c3b63b1e 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index a1a87476..a5614418 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 0296e46c..2a884c83 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 486ea6db..504cf1db 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat index 3cc7754d..f2d722ee 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat index be700930..d8b1e4dd 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index 6a172f2f..b46d2b59 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat index cb728978..3c81a9b2 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat index c601d774..811fbc06 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat index 23fa8dfb..903d15be 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index 8d8e4437..a99562ea 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 9e96ff44..1fc4f0b2 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat index 461efe10..b0fb6cc4 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat index 237f25a9..43044917 100644 --- a/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index d7af2e68..f8c14033 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 9a1d7558..4b349750 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat index 8c46b681..6fd8b00f 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat index d8f6211f..d345c6f2 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat index a30045fc..0564ef66 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 2425d3f4..93da6793 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.00 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat index 49c585ae..8f1fb6e2 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index e3c6faef..2e26b76f 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat index cbe738ad..a763887d 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat index 41f1db5d..bf699463 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 5a767da0..17d9e95c 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat index c3678c9a..105dc06e 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat index 4c03da0d..ad8d7585 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 76441827..d1ad757c 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat index c02753e4..226734ec 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index cb1108f8..0ff01efc 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 9bff7ba6..ff49e48e 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index c93bcbc9..2a53e764 100644 --- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat index fc66ebc8..fc81b011 100644 --- a/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat index 5c393dfc..e6fb5143 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat index d23c8483..389f6c53 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat index 3a91d764..36b4e627 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat index 738b29fc..335afc3a 100644 --- a/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat index aa03d1bc..484147c6 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat index 77644d78..49590704 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat index 5fbbc955..054ee46d 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat index 8b1db0f4..3a816db3 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat index 1caa1472..0d5d152f 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat index be4043f5..75337a74 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat index f2bc20bb..b0d04367 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat index 0ccfd57f..21f7ce4f 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat index a74737c7..d0f941a2 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat index 1d910886..a75e5eba 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat index 172eac62..659ab2a0 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat index f07ae1e6..1a4cf528 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 0012b1e3..2005a56a 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(Full)_CBS.dat b/static/data/abs/formaldehyde_TBE(Full)_CBS.dat index 29048243..8638bf16 100644 --- a/static/data/abs/formaldehyde_TBE(Full)_CBS.dat +++ b/static/data/abs/formaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat index 7111ec60..48194ffa 100644 --- a/static/data/abs/formaldehyde_TBE_CBS_double.dat +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 _ 10.34 34 _ false diff --git a/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat index cbf2380e..a1ca6324 100644 --- a/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat index 9ff14fab..61e84ece 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat index 09ce38cb..3bd7524e 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat index 364b2e51..262c7677 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat index 0e771d51..a6a92f94 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index dc307a70..2f9eca69 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat index 3b04a285..49e6ebfb 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat index f1839f2b..3bba8acd 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat index b8dfe9ab..c7d523d5 100644 --- a/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat index a20a44bc..a58ada2d 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat index bb7c86d4..89b1361d 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat index a34d9755..dfa44e46 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat index 6209e69a..4ab30062 100644 --- a/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index c85ab048..55483d06 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat index d2d7a9c6..fd977779 100644 --- a/static/data/abs/formamide_CC3_6-31+G(d).dat +++ b/static/data/abs/formamide_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat index 88798078..5ce3ffcd 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat index 4276e864..8ce595d0 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat index 68738346..bfb1ff45 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat index 4ec4ce68..d715b489 100644 --- a/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat index c7fbbac7..0a75b548 100644 --- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat index 6af31d50..3945bdb6 100644 --- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat index de3793e1..e2bdeff0 100644 --- a/static/data/abs/formamide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.79 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat index 8cd68b30..dfbdb43a 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.68 _ _ false diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat index ecc62f79..5663fb18 100644 --- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat index e3b30750..ec022be8 100644 --- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat index 3db499a8..d12a9527 100644 --- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat index 25fa5114..b9f20c69 100644 --- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat index 94915ecd..99fe85ae 100644 --- a/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat index 81e8a9d6..f71f619d 100644 --- a/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.7 _ _ false diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat index 4c10446b..2ee31b93 100644 --- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/formamide_TBE(Full)_CBS.dat b/static/data/abs/formamide_TBE(Full)_CBS.dat index 6c5d8c12..e0681e7c 100644 --- a/static/data/abs/formamide_TBE(Full)_CBS.dat +++ b/static/data/abs/formamide_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.000 false diff --git a/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat index 4799416f..fbc7846d 100644 --- a/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 7d079be8..de3af72a 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index e0e06d47..2ffb1c40 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.91 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 35836984..c31e7b4f 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.92 _ _ false diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index 9891d66a..855dfc2f 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.93 _ _ false diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index 29663854..49ddd4b3 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.14 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index a4758037..44260b6e 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index db0b44ab..2fd0c109 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.98 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat index 9c136ccd..374bf853 100644 --- a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.09 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat index 04734ba5..5f026565 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat index 24794a32..1105ea44 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat index 1d579beb..da65f75c 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index 41adf974..626d9358 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ 0.001 false diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index 879364c5..2331b0d8 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index a129f943..35e7d2e8 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat index 01f33618..9f370148 100644 --- a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.07 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat index 39dd4bfb..42a8a74a 100644 --- a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.06 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat index be27b7c4..e60abb7c 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat index 26a82e95..c0cad63a 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 _ _ false diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index cba622ef..691500af 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.02 _ _ false diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index da79ea74..640749e8 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.03 _ _ false diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 894b3985..19cd61d0 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat index 92eaf325..ccff08eb 100644 --- a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.00 _ _ false diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c0d73760..13f5b9d0 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.17 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d20fef04..ab595b4a 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.78 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 5476a08d..32f1b0fb 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.99 _ _ false diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 16942e67..5bf9cf6a 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 6.19 _ _ false diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index eebc34e7..ec336bee 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.88 _ _ false diff --git a/static/data/abs/formylfluoride_TBE(Full)_CBS.dat b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat index a14b5f59..d03b54bc 100644 --- a/static/data/abs/formylfluoride_TBE(Full)_CBS.dat +++ b/static/data/abs/formylfluoride_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.97 _ _ false diff --git a/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat index de980d1c..1e2cd1fe 100644 --- a/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 5.96 91.2 _ false diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat index b8608581..be4ab2e9 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat index 6a7a1f44..d228ef67 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false diff --git a/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat index 41f2dfbd..446da057 100644 --- a/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.04 _ _ false diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat index c49d9a97..7da24928 100644 --- a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.95 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat index 7f8b6777..fbd7ad78 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false diff --git a/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat index f92c5b45..aa89ae7a 100644 --- a/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat index 217777c3..9affadd5 100644 --- a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.12 _ _ false diff --git a/static/data/abs/furan_CC3_6-31+G(d).dat b/static/data/abs/furan_CC3_6-31+G(d).dat index 43de1a63..42808737 100644 --- a/static/data/abs/furan_CC3_6-31+G(d).dat +++ b/static/data/abs/furan_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat index 792b6285..9c6f65f1 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat index 168448ec..811ca44b 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.10 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat index 79840080..73f38ef9 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat index 6dbf5f65..b4dbe56b 100644 --- a/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false diff --git a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat index cb09285b..4977de24 100644 --- a/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.10 _ _ false diff --git a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat index d53a8c31..2810b89b 100644 --- a/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/furan_CCSDT_6-31+G(d).dat b/static/data/abs/furan_CCSDT_6-31+G(d).dat index 51ce0c36..7f433157 100644 --- a/static/data/abs/furan_CCSDT_6-31+G(d).dat +++ b/static/data/abs/furan_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat index 1ff1a58a..0b9cbfd5 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.00 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat index 4c9a6529..147b17f4 100644 --- a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat index 0e28474b..899fb93c 100644 --- a/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false diff --git a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat index bf9f9f65..f54ba830 100644 --- a/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false diff --git a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat index 1a2d28b0..810230b4 100644 --- a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat index 4d9d6183..adad399c 100644 --- a/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false diff --git a/static/data/abs/furan_TBE(Full)_CBS.dat b/static/data/abs/furan_TBE(Full)_CBS.dat index 466d7e5e..c1732d60 100644 --- a/static/data/abs/furan_TBE(Full)_CBS.dat +++ b/static/data/abs/furan_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 93.8 _ false diff --git a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat index d15c9dba..4a7289e9 100644 --- a/static/data/abs/furan_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/furan_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.09 93.8 _ false diff --git a/static/data/abs/furan_exp.dat b/static/data/abs/furan_exp.dat index f0f96bf6..1bd66add 100644 --- a/static/data/abs/furan_exp.dat +++ b/static/data/abs/furan_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.91 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat index f6aa4b63..7ea34955 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat index 0455a6ee..587624c9 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false diff --git a/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat index c420731f..d08b5818 100644 --- a/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat index 62598614..5c2df1ae 100644 --- a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat index bcbc0735..38c1f346 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat index ece3b7fc..062f1a54 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat index 8351fcd2..9d2b058f 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat index cb03f6e0..ac65fd6c 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat index b233394d..24a9f3de 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false diff --git a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat index 3dba84b5..27e58051 100644 --- a/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat index e736a464..b1334617 100644 --- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d).dat b/static/data/abs/glyoxal_CC3_6-31+G(d).dat index 0d360d04..f6fb7035 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index 3d7bf8c9..12eccfa5 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat index 44394432..08cfb4fe 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat index 87b0f73d..ba5f8a59 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index f49de34c..2269987f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 164e2671..df269236 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat index 502e21b4..e34ec9f8 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat index c916d492..26959bed 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat index b38b91bf..99ce68fb 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat index 22eae445..2412d93f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat index 302f3ed5..85788371 100644 --- a/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat index 8e544252..c0d21c28 100644 --- a/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.92 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat index 3d964d40..ead9bcf9 100644 --- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false diff --git a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat index 6e9fe34f..6b26ed27 100644 --- a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat index 9f884be9..8b309e5b 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.94 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat index 5322bdd4..a7267bfe 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat index a9f23d12..4214d52f 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat index 87184bb6..2053f402 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat index 4a1daf57..46b251f0 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat index 26f4d31f..b94abdd1 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat index e21604a8..defe1306 100644 --- a/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false diff --git a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat index 50cba0fb..57556548 100644 --- a/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.01 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d).dat b/static/data/abs/glyoxal_FCI_6-31+G(d).dat index db53a1ae..40f1dd44 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat index b8494f64..5b982b4c 100644 --- a/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat index e9033ffd..39f7d354 100644 --- a/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat index 514e26ab..a49ab723 100644 --- a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat index 9ea958dd..ffaa0da1 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat index df7e7941..4a09a6eb 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat index eedc1d66..93bdacba 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat index 49213a15..4dbf6b94 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat index 19b522a6..fc12611b 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat index 01f46f8e..d67ec5bb 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat index cd45bc75..b8f16326 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat index 3528f44b..24eecc3e 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat index 3532796e..085bed80 100644 --- a/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/abs/glyoxal_TBE(Full)_CBS.dat b/static/data/abs/glyoxal_TBE(Full)_CBS.dat index 5604fc40..1ff591f6 100644 --- a/static/data/abs/glyoxal_TBE(Full)_CBS.dat +++ b/static/data/abs/glyoxal_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat index 094f186f..56ce2b5c 100644 --- a/static/data/abs/glyoxal_TBE_CBS_double.dat +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 5.54 1 _ false diff --git a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat index a045e322..39fccedb 100644 --- a/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false diff --git a/static/data/abs/glyoxal_exp.dat b/static/data/abs/glyoxal_exp.dat index d5ec1c47..e638fa4e 100644 --- a/static/data/abs/glyoxal_exp.dat +++ b/static/data/abs/glyoxal_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 2.8 _ _ false diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat index 95b17884..3ad771c1 100644 --- a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 2.17 _ _ false diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat index 603e4aa6..3dc50728 100644 --- a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 2.13 _ _ false diff --git a/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat index 030bf2ca..8340b763 100644 --- a/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 2.15 _ _ false diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat index e1b4badc..08890653 100644 --- a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 2.17 _ _ false diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat index 987e2bad..42692fda 100644 --- a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_2 1 2 B_1 _ 2.14 _ _ false diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat index 8ca41e37..97d07551 100644 --- a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat index cec67385..5d83995a 100644 --- a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false diff --git a/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat index 3842f047..a7b63d54 100644 --- a/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.80 _ _ false diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat index 6eafc4f9..7a32648c 100644 --- a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.83 _ _ false diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat index 3e773d77..61bc22e3 100644 --- a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.91 _ _ false diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat index b7ef3455..7db5bb38 100644 --- a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.15 _ _ false diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat index 32228bd8..ba77559f 100644 --- a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.14 _ _ false diff --git a/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat index 8a637aef..e1e51f98 100644 --- a/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat index cbf7aca2..0da90f12 100644 --- a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.16 _ _ false diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat index 75f5f618..4daae749 100644 --- a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 1.18 _ _ false diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index cc18c0c2..9776f901 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.84 _ _ false diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 20694fa5..267b0588 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.83 _ _ false diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index b0d0409b..b8256011 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.81 _ _ false diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index fb0bed8a..4953df3b 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.91 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index 529ddbae..3bcc2e12 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.94 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 89871e13..18ab359d 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index 0ecc19d5..b85dd90d 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat index 0377bf67..02c7da6f 100644 --- a/static/data/abs/hccl_CC3_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat index cebfe2db..a3e6b140 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat index 703a7dda..72b6f421 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat index cc856a1a..9e9202cb 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat index 3e2d21b8..d19474d1 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ 0.003 false diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index c02167d4..339a8e20 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 3ffc791c..ded4c447 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat index dcd57567..7c79b953 100644 --- a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat index 31515e7f..3398eae5 100644 --- a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat index 06d27104..3a2c2143 100644 --- a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat index 8462bcaf..705553ad 100644 --- a/static/data/abs/hccl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat index 572166bc..3dc347a8 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat index 43b2fb63..a415b0b0 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index acad49a1..ee5f3642 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.99 _ _ false diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index ceda2139..15793ebf 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index e6ac5b22..fa51e3e6 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.65 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat index cfa57f7a..a189be25 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat index a8b57ac0..90b8295e 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a78ba307..4586b63b 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 648255e6..3c0121df 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.88 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 697084f4..4b5a9c35 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 1d968110..030826e4 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.06 _ _ false diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index 760f2dab..86b15f82 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.80 _ _ false diff --git a/static/data/abs/hccl_TBE(Full)_CBS.dat b/static/data/abs/hccl_TBE(Full)_CBS.dat index 7f6e7a2d..b232c206 100644 --- a/static/data/abs/hccl_TBE(Full)_CBS.dat +++ b/static/data/abs/hccl_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false diff --git a/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat index dec83863..ace8aa98 100644 --- a/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 94.5 _ false diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 52a1b31b..337fc3fd 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.34 _ _ false diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index 4e4a2a8e..fceebbd5 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index b9881498..c0067a7d 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.30 _ _ false diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index c5479086..d28239a0 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index 3520037c..0d06f14a 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 53fb3815..5858d714 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat index 9fc95164..9bad255f 100644 --- a/static/data/abs/hcf_CC3_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat index d5327c45..29199555 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat index d0ec0cf6..7078385e 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat index cb8c92fd..dc995d76 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat index 24c21867..6423921e 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ 0.006 false diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index 521240ad..eb5b0f2d 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index 735a837a..5c57f476 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat index 50b6c31b..31fce76e 100644 --- a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat index 07bb0794..751ce425 100644 --- a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat index cb2509f5..da71ef9c 100644 --- a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat index d9e3ab80..6da6a098 100644 --- a/static/data/abs/hcf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat index 746c7ebe..4cb38c58 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat index 5d909682..1a59f371 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index 4a3b4a0b..9d5f3ec9 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index 161881f3..6cbbfcd9 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index 9d458547..59848b72 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.19 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat index e0129c26..d3e5df93 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat index 89ac908d..82a6e8f3 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 13e02933..b4536745 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 362d075f..7a7d68a2 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.38 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 7985311b..17d30257 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 72659987..89eefa80 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index b50ee416..0e2a6fd8 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false diff --git a/static/data/abs/hcf_TBE(Full)_CBS.dat b/static/data/abs/hcf_TBE(Full)_CBS.dat index 3e0850e8..89f7bb5d 100644 --- a/static/data/abs/hcf_TBE(Full)_CBS.dat +++ b/static/data/abs/hcf_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat index 5bfdd989..8baa06a1 100644 --- a/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 95.4 _ false diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat index 1af1bc42..da26f1b0 100644 --- a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.11 _ _ false diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat index e8b04669..de55bd57 100644 --- a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.13 _ _ false diff --git a/static/data/abs/hco_TBE_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE_aug-cc-pVTZ.dat index 06887f58..79a0d349 100644 --- a/static/data/abs/hco_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.09 _ _ false diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat index e955354b..d68555ee 100644 --- a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.10 _ _ false diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat index 6949af46..232c434e 100644 --- a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 2.14 _ _ false diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 881cf0d9..91224807 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index cddc24f7..7bede0c4 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.70 _ _ false diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index af6e1f10..0cf7a7e2 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.37 _ _ false diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index 61c4cafc..beeddf04 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index 07877c05..700bf4b3 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index e7a5a2cd..c30b4756 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index 04d5f7fe..ce285b53 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat index 092fe4a6..09284a06 100644 --- a/static/data/abs/hcp_CC3_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat index eea1bfb0..e7fa2d29 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.82 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat index f87376c8..af4e3305 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.06 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat index 962bea95..5a5adb07 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 97457142..f0d25f6e 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index 53c86da3..08f0fc6e 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index 0e5016ef..a179ce92 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat index 2cece287..8069a770 100644 --- a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat index 099df239..a26222fd 100644 --- a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.18 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat index ac130f5b..9ec3169f 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat index a182a645..d70b771b 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat index 991bb72a..b7f1e307 100644 --- a/static/data/abs/hcp_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.19 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat index a1bd9c6b..897643be 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.05 _ _ false diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat index f6b426e2..602c913b 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.85 _ _ false diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index 61b693de..3968a91f 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.87 _ _ false diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index a102be5a..40fe5586 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index c2c7cd1a..4682b91f 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.83 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat index 51b46067..5dd53836 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.04 _ _ false diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat index 813ea6b8..117f1544 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 _ _ false diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 9eef5448..61758776 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2294e246..3927ca25 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.91 _ _ false diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 8f1c14c4..378898cd 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.02 _ _ false diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 26ce6a94..c4399f27 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 5.07 _ _ false diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index 1f29dab0..bfa36d11 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.90 _ _ false diff --git a/static/data/abs/hcp_TBE(Full)_CBS.dat b/static/data/abs/hcp_TBE(Full)_CBS.dat index c20e4195..b96eff27 100644 --- a/static/data/abs/hcp_TBE(Full)_CBS.dat +++ b/static/data/abs/hcp_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false diff --git a/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat index a2e4e5d7..fb39ddbe 100644 --- a/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Sigma^- _ 4.84 94.9 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index 72564539..873b6e47 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index a92fcf7d..e48c5d19 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 91e26e91..662abaee 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat index 23a80f54..9811beb0 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat index 471fbab8..81fa1d40 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat index e53526f6..7e5d99e0 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat index be4ec759..21cd8b4f 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 993656a6..5e192aba 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat index 940becd6..ba219113 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat index 744630cf..6a34623c 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index f566fb6f..b89a3e46 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index f541a5cc..3512d7d9 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 810bac10..d5479099 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index ceff480e..f63223e0 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat index 32fc20d7..9d39c934 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index 1a94c495..1c46e1d6 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index 6bb3bb27..12522c69 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat index ca3c389f..1c033fbd 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat index b282ed37..e4445d02 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 7b040948..dca94cff 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat index f34628ab..3c2528fb 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat index a1e80c06..74f56b76 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 4b6085a4..cb7cdf57 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat index aae9301f..108025c8 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5a8a0c28..3784c27b 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 3b6a5c66..52105b36 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 3e2b531a..ef8fb040 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7fe5e6c3..5465e942 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index 3c00aa90..77103a13 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index b8e9a191..41d17a75 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat index 41720053..5d48e19b 100644 --- a/static/data/abs/hexatriene_TBE_CBS_double.dat +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CCSD(T),aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 5.75 67 _ false diff --git a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat index 5f49004e..ce7e4a51 100644 --- a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat index 101a5564..e9597f0d 100644 --- a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat index 50e58fc1..79416bfd 100644 --- a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat index dcd7d325..3b7011d9 100644 --- a/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.92 _ _ false diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat index fe0c8f8f..572a0f46 100644 --- a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.93 _ _ false diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat index 85418488..98aac9af 100644 --- a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^\prime 1 2 A^{\prime\prime} _ 0.95 _ _ false diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index e5109895..009c7c73 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index 476352d0..8d39e75a 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index 70c44f4b..1b03fc5d 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.35 _ _ false diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 23d8d663..08e1624c 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index f10ca68b..f70dc59f 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index 74254370..587cd773 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index 643ab745..f5a12a1b 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat index 90e0fe9c..0305ff41 100644 --- a/static/data/abs/hpo_CC3_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat index c88003fc..8ccef24c 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat index 64f14e05..8b79c83d 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat index eadcda06..0c1ba2f1 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat index d21957d2..56cc1eab 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ 0.003 false diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index 9375b7ee..bb45334e 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index 2435d30c..c379fe7d 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat index 0fddc1b2..d1d21b15 100644 --- a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat index 7f1b649d..d272814a 100644 --- a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat index 5ae7dea7..601f9a7b 100644 --- a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat index fadfec0c..99207b64 100644 --- a/static/data/abs/hpo_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat index 11637944..3560f783 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat index bd2b42f6..3b6f161c 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index 35592692..816543a1 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index 35ee6a39..981da59c 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index 57c5029e..b331f01e 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat index 1e8f6e49..6b1ca033 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.46 _ _ false diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat index 5cfde8d6..8f16eccf 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 6e682dba..25774021 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.62 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 73acf9be..ae93bb47 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.39 _ _ false diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index b63b401a..960a058f 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index f1c26fdc..dd0e09c1 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.68 _ _ false diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index 47a92eac..d873bfba 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.45 _ _ false diff --git a/static/data/abs/hpo_TBE(Full)_CBS.dat b/static/data/abs/hpo_TBE(Full)_CBS.dat index 2b86be07..9b8b39ca 100644 --- a/static/data/abs/hpo_TBE(Full)_CBS.dat +++ b/static/data/abs/hpo_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false diff --git a/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat index a9416f3a..471501b7 100644 --- a/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 90.9 _ false diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index a228f427..a637e595 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.62 _ _ false diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index af7d596b..707dc390 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.51 _ _ false diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index de33fea4..90dfafff 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index 70ddd41d..6b80edd4 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index 52e4ca2b..5c09ee0a 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index 7bc8afef..d2bc8f27 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index 7fd09c8a..7396efe0 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat index 8885c6ba..1b9a3e9d 100644 --- a/static/data/abs/hps_CC3_6-31+G(d).dat +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.57 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat index abd3da4e..1a7efe69 100644 --- a/static/data/abs/hps_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat index 9625e12e..bc29a985 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat index 2f76dfc1..ae44bd2f 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat index 70efb3ac..a79f95a0 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ 0.001 false diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index d34842ff..ac3225a8 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index b2b9e3e0..1f593799 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat index 71be32d5..7c01841a 100644 --- a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat index e31e1d22..909136f4 100644 --- a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.56 _ _ false diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat index 7c00c0fa..1ae87863 100644 --- a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat index 4d80823e..7da88441 100644 --- a/static/data/abs/hps_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat index 7f8e7a81..d47017cc 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat index 4c8f81ae..05abb298 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.58 _ _ false diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index 36de4fee..df6d4ee4 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.67 _ _ false diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index 21d29ac6..dd441d3e 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.68 _ _ false diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index ef8a57d0..95f00c46 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.39 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat index b5bf2357..401a9492 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat index 892b189f..1ae27994 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 _ _ false diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 87077107..7a973cb0 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.75 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index a939efcd..2cfc9a60 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.60 _ _ false diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 75728270..dee23c62 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.74 _ _ false diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 94105a98..d68a9f19 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.79 _ _ false diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index c47ead22..11af67eb 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.55 _ _ false diff --git a/static/data/abs/hps_TBE(Full)_CBS.dat b/static/data/abs/hps_TBE(Full)_CBS.dat index 7c8a4c80..2cdcfd6e 100644 --- a/static/data/abs/hps_TBE(Full)_CBS.dat +++ b/static/data/abs/hps_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.61 _ _ false diff --git a/static/data/abs/hps_TBE_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat index 75c8c44d..8966c383 100644 --- a/static/data/abs/hps_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.59 90.3 _ false diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index 7d07ba78..52ffd32a 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.11 _ _ false diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index bafeb566..c7f90f49 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.00 _ _ false diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index 3bae13d1..1a2efc71 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.88 _ _ false diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 35b8efdc..5933b75f 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.14 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 15e1d51f..7b7ab6db 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index f9b1d2fe..c735e44f 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index 28ccd39d..7b52c692 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index 0c63a4e5..bcd477a9 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat index 01be1266..f75599ab 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index b330946f..1987734a 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat index 59bee055..cf8c0319 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index 1e454e66..486db20a 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ 0.024 false diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index db7e78ca..4438d25c 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index 57908147..f0131bcc 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index ee71f27d..e12001ba 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index bc83cf90..d0991cdd 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index a6bae200..5d7c0c0c 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index 2e5d4291..da7dd20f 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index a27d907d..7f786f80 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index b76415be..53b65bb8 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index 3ef94149..ca692665 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index 4b5c2b94..9fe6bff5 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.16 _ _ false diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index b65b7bb9..910dc873 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.78 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index 3070a5cd..e109e394 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.06 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 8796e24b..9dad759b 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 7f3b0506..7c389bfa 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index bfdde4c0..e2d528fa 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 29f8b513..472b7e54 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index dbba6b19..0442e348 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.24 _ _ false diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index ecef70ea..dd01c007 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.02 _ _ false diff --git a/static/data/abs/hsif_TBE(Full)_CBS.dat b/static/data/abs/hsif_TBE(Full)_CBS.dat index cade0c2f..12109f87 100644 --- a/static/data/abs/hsif_TBE(Full)_CBS.dat +++ b/static/data/abs/hsif_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 _ _ false diff --git a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat index 130321ec..075c63fd 100644 --- a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.05 93.1 _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat index 33c35633..4837131b 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index 6efe0393..09ede357 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat index 733b8469..bc91e08f 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat index f7e2eacb..98ab1311 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index 8257f39c..d670c6ff 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat index a320185a..697f97f7 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat index d9ea3902..46ef40be 100644 --- a/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 93769a8d..fa4c3bbd 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index bf091424..c3fa7897 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 1664a04d..46f5a81f 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index 620c3048..dc1af287 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index fbce8ad2..4d3f1df8 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat index 8f3e5d57..5d35c882 100644 --- a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat index 5e60bb23..0c8b4f86 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat index 1eadc5e2..4401b75e 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.89 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat index a51b85ad..4e3e3a51 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat index a7f3ac5b..6e1e1f61 100644 --- a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat index 4942b22c..1d061d05 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat index 1a7d1bf1..508107f8 100644 --- a/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat index 5f71004a..613c3f69 100644 --- a/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat index 17ed49ac..acb44030 100644 --- a/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat index 1676c7bd..b586a419 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.85 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat index 23fac4e0..5e4c97e7 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat index a4f5ec87..125bbce5 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat index bae84e14..51e1e841 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat index 5db400da..4cd3a008 100644 --- a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat index caeaf19f..82ab84f5 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat index ea4d0023..1353c2d6 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.81 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat index b212b0a3..ed91f519 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat index 043ccc11..21b0b90f 100644 --- a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.83 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat index a3467d8c..2049a29f 100644 --- a/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat index fbb6fa1e..84911698 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.98 _ _ false diff --git a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat index 283c0e8a..90833a62 100644 --- a/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat index 166a1f99..3add4067 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.82 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat index 649c1ccc..24265b27 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.88 _ _ false diff --git a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat index 48169126..26d37c1b 100644 --- a/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false diff --git a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat index e464b09b..f2308e89 100644 --- a/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.91 _ _ false diff --git a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat index 052ceed4..a9d39cd5 100644 --- a/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat +++ b/static/data/abs/hydrogen_chloride_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false diff --git a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat index 03352fe0..e7e74031 100644 --- a/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat index b9b47867..d7cd3ab4 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat index 8f140399..e3e6d83e 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat index 98a0a97f..56ed6525 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.21 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat index 0a01a93a..9b7a4db0 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat index d05199d2..188599cf 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat index 1dc89a9a..861ee3bf 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat index 78d8d710..83918395 100644 --- a/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat index c9489af5..061ca8be 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.12 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat index 4ddf0642..a258663c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat index b1a63676..e7f514fa 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.11 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat index 8efcea9b..de3be422 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat index 6a8f201b..6361d542 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.14 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat index 28659430..ae18ffda 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.47 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat index 8748dd02..327a43f2 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat index 1c308187..55acdaa1 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.16 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat index 9a832203..1f96b59f 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat index 64c3d430..dbf3c3cb 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat index 8b2793d9..c714e8bd 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat index 3b15551a..baf0c3de 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.17 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat index ab6c0578..2918111b 100644 --- a/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat index 3f4f77a7..80b85906 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat index 553b1d6f..778ef6b5 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat index 473a376c..80b4c6a4 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat index b897be6c..7da0ca6d 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat index 67cd45e1..b0cec5bb 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat index 0e54f5de..a31fc9a4 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat index 4a32b1aa..64c50106 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.46 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat index 7a643523..1fc16477 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat index 9eaf34d5..fd133e1e 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat index 88f04229..d1042df3 100644 --- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat index bb0a74d9..fa5769c8 100644 --- a/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.25 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat index 50527e60..40e840ef 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.38 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat index 712243c6..107fd73c 100644 --- a/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat index b1ddd031..1f3a9d1d 100644 --- a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.29 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat index 19fb9e48..997625e7 100644 --- a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.15 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat index 222a287e..b52d7c78 100644 --- a/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow 4p) 6.18 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat index 7e5968bf..ca923956 100644 --- a/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.23 _ _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat b/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat index c4a6aa9f..cbdb878e 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat +++ b/static/data/abs/hydrogen_sulfide_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.10 94.6 _ false diff --git a/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat index 25dd63c2..54e2fbf9 100644 --- a/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat index dc62257b..07786bfc 100644 --- a/static/data/abs/hydrogen_sulfide_exp.dat +++ b/static/data/abs/hydrogen_sulfide_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 4s) 6.33 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat index 3c66752a..ab282fb9 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat index 7bbb5a67..7990c8d0 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.75 _ _ false diff --git a/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat index a043604b..1ea24084 100644 --- a/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.68 _ _ false diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat index 6961b7cb..901d507a 100644 --- a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.61 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat index 1e5d23a1..5a218acb 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false diff --git a/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat index 901c6343..f00e0d03 100644 --- a/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 _ _ false diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat index ddf39fbf..8af1e843 100644 --- a/static/data/abs/imidazole_CC3_6-31+G(d).dat +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat index 22ac502f..b5f0e553 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat index e1e1b875..68eaba44 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.73 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat index 5c888332..291182bf 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat index fb9fcd3e..6b0b224c 100644 --- a/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false diff --git a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat index 3b74e560..eca7a7c1 100644 --- a/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false diff --git a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat index 60fd44ef..2a56bc24 100644 --- a/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.72 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat index 159c3f9c..9dbcb7a9 100644 --- a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.77 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat index 1c35305c..c8d4d6ef 100644 --- a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false diff --git a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat index 0471f6e2..63877842 100644 --- a/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false diff --git a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat index efeadf94..6b5580d3 100644 --- a/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat index eb24a659..b729b3aa 100644 --- a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.93 _ _ false diff --git a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat index 7efd9281..8be9fb26 100644 --- a/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.91 _ _ false diff --git a/static/data/abs/imidazole_TBE(Full)_CBS.dat b/static/data/abs/imidazole_TBE(Full)_CBS.dat index 436b1815..154f0d9b 100644 --- a/static/data/abs/imidazole_TBE(Full)_CBS.dat +++ b/static/data/abs/imidazole_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false diff --git a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat index 82408569..3f543e80 100644 --- a/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/imidazole_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat index f64fc10f..da4c9fbb 100644 --- a/static/data/abs/imidazole_exp.dat +++ b/static/data/abs/imidazole_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.2 _ _ true diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat index 424aa231..ef6bdb9b 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat index ca6ca94e..c9c1f1b8 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.43 _ _ false diff --git a/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat index b19a2fe9..c0c06fd9 100644 --- a/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat index 99b89aee..d78fb90a 100644 --- a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat index fe5e3dce..11fdb9f1 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false diff --git a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat index 77f92b0b..600c02f2 100644 --- a/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.37 _ _ false diff --git a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat index e5828e86..df2cd6db 100644 --- a/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false diff --git a/static/data/abs/isobutene_CC3_6-31+G(d).dat b/static/data/abs/isobutene_CC3_6-31+G(d).dat index 192d1663..0ae3527f 100644 --- a/static/data/abs/isobutene_CC3_6-31+G(d).dat +++ b/static/data/abs/isobutene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat index e25d7871..12e9428c 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat index 55f81d16..e94aea33 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat index c8e0c016..4d549f36 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat index 02139bd1..35722d33 100644 --- a/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false diff --git a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat index 33027957..88d7d40b 100644 --- a/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat index 84a93058..534585fa 100644 --- a/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat index c1040b09..2194c780 100644 --- a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.77 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat index 648f66b5..a338bf4a 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.39 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat index 34cb4c47..37a84c6f 100644 --- a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat index 4daa5e69..8c6419a3 100644 --- a/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false diff --git a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat index 6586e770..dde44a4b 100644 --- a/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/isobutene_FCI_6-31+G(d).dat b/static/data/abs/isobutene_FCI_6-31+G(d).dat index c54844c0..e195ad81 100644 --- a/static/data/abs/isobutene_FCI_6-31+G(d).dat +++ b/static/data/abs/isobutene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.78 _ _ false diff --git a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat index c1cf2c94..ac242f9b 100644 --- a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.63 _ _ false diff --git a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat index f240085c..cb1bb18a 100644 --- a/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.59 _ _ false diff --git a/static/data/abs/isobutene_TBE(Full)_CBS.dat b/static/data/abs/isobutene_TBE(Full)_CBS.dat index cb8413aa..da50436d 100644 --- a/static/data/abs/isobutene_TBE(Full)_CBS.dat +++ b/static/data/abs/isobutene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false diff --git a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat index bad44296..9ad6f0d8 100644 --- a/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/isobutene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.46 94.1 0.006 false diff --git a/static/data/abs/isobutene_exp.dat b/static/data/abs/isobutene_exp.dat index 29786a37..d13a0c10 100644 --- a/static/data/abs/isobutene_exp.dat +++ b/static/data/abs/isobutene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.15 _ _ false diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat index b4443dc1..5bcee3dc 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 6dd05ad7..0b51cda3 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat index 3cb17774..ab466a0b 100644 --- a/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat index f2d79031..89f39899 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 492199b8..29647835 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat index b829cd2c..30d0e12d 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat index 9d216736..c1b7991c 100644 --- a/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index ed85fcf3..1acf7f2e 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 4f03c2ab..e9bb5f29 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CC3_6-31+G(d).dat b/static/data/abs/ketene_CC3_6-31+G(d).dat index 258b3966..78c9cee4 100644 --- a/static/data/abs/ketene_CC3_6-31+G(d).dat +++ b/static/data/abs/ketene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat index 7bf09834..7645fcdd 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat index c38103b6..0e129ef9 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat index 655d114d..f2038a80 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat index fba2f06c..45d63d63 100644 --- a/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 626404b6..1e5155c3 100644 --- a/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false diff --git a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat index 75c9ed0d..ab9ecc2f 100644 --- a/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false diff --git a/static/data/abs/ketene_CCSDT_6-31+G(d).dat b/static/data/abs/ketene_CCSDT_6-31+G(d).dat index a08a956b..e3acd7b4 100644 --- a/static/data/abs/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ketene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat index 52f3f170..c55d4d38 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat index edb34412..4b6d6843 100644 --- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat index 453cd9bd..c75f5eeb 100644 --- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat index 9cec5bde..18724cf6 100644 --- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 6c7b82df..57fe85e2 100644 --- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false diff --git a/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat index 23ba85bf..4b6a78fe 100644 --- a/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat index 98bc80f2..4a7b0a23 100644 --- a/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 11285d08..1b038ca3 100644 --- a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/ketene_TBE(Full)_CBS.dat b/static/data/abs/ketene_TBE(Full)_CBS.dat index 5f6d5e96..8b9580f5 100644 --- a/static/data/abs/ketene_TBE(Full)_CBS.dat +++ b/static/data/abs/ketene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false diff --git a/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat index 1ba5a062..056b6844 100644 --- a/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat index 8f2255b9..7acf375a 100644 --- a/static/data/abs/ketene_exp.dat +++ b/static/data/abs/ketene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.7 _ _ false diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat index 06a3be7f..0d294e64 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat index f15249c0..4d3741b9 100644 --- a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat index 3dca26de..f3d158ca 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat index 836104ee..ea72e674 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat index 7b44caba..af7f21eb 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat index 12469a20..c5890d0b 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat index 80df7869..4a853da4 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat index 09bff9ef..d30ac139 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat index a850bfb3..f90a017f 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat index 47e0b1c9..47314627 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat index 1b5bc16d..0826843b 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index cc03a525..530e8376 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 85148050..a4acba18 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat index ac4a35a5..d0241f90 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.19 _ _ false diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat index 39242c4c..d939cf8a 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat index 8663b716..33c6c11b 100644 --- a/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 87.6 0.000 false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat index be02b67c..4069c91f 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat index 7d2ab6e9..6fa7c6b8 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat index 6b4a7617..696ed0f7 100644 --- a/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat index f6ef2c29..5519377d 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat index 8cde3561..75d7c926 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat index 51c2487b..52b9fc8f 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat index 6b10f53d..59900e79 100644 --- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index d3e4c67a..e5337a96 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index a74b56d8..340452ab 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 9c193891..c0e4a03f 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat index 611608be..04c02e0c 100644 --- a/static/data/abs/methanimine_CC3_6-31+G(d).dat +++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.34 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat index abe70acb..78ce1954 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.26 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat index 7de9bbd5..b1bfbdaa 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat index 59660f2d..3b5e9c4d 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat index 6213def9..b877d16c 100644 --- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat index e197dc24..4cc2481f 100644 --- a/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat index 8f6dc119..4bbac66a 100644 --- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat index 9bd5f0f7..348047ff 100644 --- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat index dad9ba92..bc7cce9b 100644 --- a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat index a9821fbd..1d511d97 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat index 5da13f9e..2413c8c7 100644 --- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat index 29f1f5e7..f24a820e 100644 --- a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat index 3b581177..1cc8e5fb 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat index 8f5ec0b8..22eedeb5 100644 --- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.19 _ _ false diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat index cbd70833..96b1ddf1 100644 --- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat index e6822aef..ef946e19 100644 --- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat index 1923a51e..c8295d9d 100644 --- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat index 3106044c..d929aa9b 100644 --- a/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat index 8db85b58..457a6925 100644 --- a/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.23 _ _ false diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat index 52b6daa9..2eb28103 100644 --- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/methanimine_TBE(Full)_CBS.dat b/static/data/abs/methanimine_TBE(Full)_CBS.dat index dbfedb7f..62478391 100644 --- a/static/data/abs/methanimine_TBE(Full)_CBS.dat +++ b/static/data/abs/methanimine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false diff --git a/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat index 49a4b796..9f13b816 100644 --- a/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat index 6c73faf8..d77c3531 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index c390be65..a42dc819 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat index 0fe8d1eb..c7ddb0b0 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index 599093e5..0afaa45e 100644 --- a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat index 935f5ef5..20558a27 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat index ddf9d59a..665c37f3 100644 --- a/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat index 80a086aa..f00abd74 100644 --- a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat index 236ead06..be3ebf8b 100644 --- a/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat index 322e0080..5068d026 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat index 22e2a389..443d3a11 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat index 7cb93704..404f1200 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat index a8d42d1e..3a6df9cc 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat index e2821c11..36b070e9 100644 --- a/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat index 1ed85d0f..85048449 100644 --- a/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methylenecyclopropene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat index bacd05b0..9c567451 100644 --- a/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat index c5d89d5a..8ac86168 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat index 8e991b0b..1cece3c4 100644 --- a/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat index 011cae01..6260dc91 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat index 5f4402ac..9550ed85 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat index 0285c663..9e57c8fb 100644 --- a/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat index 620066ed..f12a0b88 100644 --- a/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat index ee013bc3..388dafb8 100644 --- a/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat index 49eef1ac..f44229cd 100644 --- a/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat +++ b/static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat index 6bb095b1..337c61e3 100644 --- a/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat index 71da5d7d..cc2e2bb9 100644 --- a/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat b/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat index 6a268063..df7790c9 100644 --- a/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat +++ b/static/data/abs/methylenecyclopropene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false diff --git a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat index 35fea67b..c36af414 100644 --- a/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/methylenecyclopropene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.28 85.4 0.011 false diff --git a/static/data/abs/methylenecyclopropene_exp.dat b/static/data/abs/methylenecyclopropene_exp.dat index cd26e2fc..3558a9e2 100644 --- a/static/data/abs/methylenecyclopropene_exp.dat +++ b/static/data/abs/methylenecyclopropene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index c7f98d00..8b7d7b25 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index c23e12c5..55187195 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 35ee9c50..1ea4904a 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 0eab5c4a..3dcf4534 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 5f4d0d48..514185fe 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 6f441844..5485e2ed 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index e5fd654c..c2afc0d3 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 24aba810..56fd1271 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 85bd11eb..f4d307bc 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index e41c1b56..612f540b 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index b2e4d0ea..48ccbbbf 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7eb35ae0..5421e808 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 7a2cc101..730851e3 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index a2c7e202..7369fe49 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false diff --git a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index 3eb2066a..bc78ce91 100644 --- a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat index e16258c5..52555886 100644 --- a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 2.86 _ _ false diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat index 675e0ab6..de07bfe9 100644 --- a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false diff --git a/static/data/abs/nco_TBE_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE_aug-cc-pVTZ.dat index 2352e01d..6f7e46cf 100644 --- a/static/data/abs/nco_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 2.89 _ _ false diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat index dfaacb13..4da07f60 100644 --- a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 2.94 _ _ false diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat index a8518d4c..9b48a713 100644 --- a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 3.04 _ _ false diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat index bb0012c2..a5e29c5d 100644 --- a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat index 600925f8..672647c7 100644 --- a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat index 4c12b965..4bf9f8b0 100644 --- a/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.12 _ _ false diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat index ca6d02ef..48ca9089 100644 --- a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat index 90d1e573..5e798c10 100644 --- a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.13 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat index 6cae9ec1..b330d2ac 100644 --- a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 B_2 _ 2.05 _ _ false diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat index e6df1a9e..7b1044a0 100644 --- a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 B_2 _ 2.46 _ _ false diff --git a/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat index 3d160fb6..f223c112 100644 --- a/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 B_2 _ 2.05 _ _ false diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat index ca904d32..48e526ac 100644 --- a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 B_2 _ 2.06 _ _ false diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat index 8557e8a0..cb2d15dc 100644 --- a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 B_2 _ 2.47 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index 14590a48..d4725e63 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index fe70c9b8..6e019081 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat index 65e358a5..b4bdf237 100644 --- a/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 4bbb78aa..f6b823eb 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 039a5b28..541ba627 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat index 1675a357..ef942bf2 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat index e7b64382..0b6c9941 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat index e6ad99d3..0a523c85 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat index 9a748275..22de8e0f 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 745ad19d..88967571 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat index 921010d6..51e0d650 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index 5435d002..efb7362f 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat index 68fbd2d1..54276433 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.02 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat index 5685dafc..8b3b52fd 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 8395c5c4..a4743230 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat index 5522503b..add7ff90 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat index 38a445c6..cbc3d8b1 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat index 49c89c89..bf942530 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 48c0c19d..e78a611c 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index 874855be..5d1e2c5d 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat index 5860ed55..d87db38e 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 72bece05..d26774f7 100644 --- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index ee5e116f..3d4244cb 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat index e4e700d6..9395914f 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat index ee018a1f..ac12a93b 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 5bf14153..cb21dab5 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat index 511b2b70..2cf0218f 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 0d7bad56..eb16f279 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat index b83c9bb2..52955c32 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index daa0229e..d715ed48 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 61d6ac10..2fac8042 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index f3113529..e064a6e5 100644 --- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat index 420fc42c..5d91cdc4 100644 --- a/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat index 35bebc4b..8b8b81b6 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat index 1c6f0c29..d10464ca 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat index cb338284..5440bc9e 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.0 _ _ false diff --git a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat index 3b5ea7e3..e0ed5d34 100644 --- a/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat index 65f4419f..0b1fe2ca 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat index d0a1a22b..c04aed1d 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat index 99d933b5..4c3d3e68 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat index 0627b809..912a5d00 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat index 19eaf502..444f17e5 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat index 9a010daf..235bf41b 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat index fcd153a4..73f57bd2 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat index 07857a35..62a1f576 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index e8a39442..a9ae68f2 100644 --- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat b/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat index b1492582..0b6d0231 100644 --- a/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat +++ b/static/data/abs/nitrosomethane_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.000 false diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat index 4e700f15..d372c780 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS_double.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime _ 4.74 2 _ false diff --git a/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat index db08ac59..f7578d79 100644 --- a/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index 77417d1d..9c926de5 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 6e97e6af..2881c261 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index ace77ce6..aab2a8f4 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index 333ccda4..e1ce114f 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat index 4160984f..4b7fab01 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat index 0cac439f..a7f604c8 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat index bb52b372..d31efdb8 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat index ccc1d828..69cc823f 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index e503757f..66601d20 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index a7ca401a..635ab2b0 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index a8bb450e..340ed255 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat index 485bfefe..fa0f4716 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 0b0fb532..23d5f6b7 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index c26ccb56..13eac544 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index d660cb7e..10eaa35a 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index d68d919f..08e06fae 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index 34d90604..42d341e8 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat index c6da267e..15c0180c 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat index b5f039bf..06a84ab9 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat index d548b20e..380272b8 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat index 3097bc39..bc9b133c 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat index 3d3b772f..979bf3d7 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat index 7ab8a9f4..b78bb2a9 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat index f2752cee..355fbba6 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index a2beb98d..41455e61 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.76 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 2d739241..bd9a9700 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat index 7eaba3f7..de372ace 100644 --- a/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_FCI_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat index 23b395f7..74953992 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat index f7b5739d..9ff996f1 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat index b5767f02..6c7ea340 100644 --- a/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_FCI_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat index 1fffaa7f..678d86ed 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat index 17acd67f..af5f0f5c 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat index c0c25102..3e197f99 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat index bb28a754..94926058 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat index f9202438..703d51af 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat index 5d2932f8..e68138fc 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat index 4be15f54..4657c29a 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat index ad617abf..c1e21422 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 81bb2d7e..3333468d 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.87 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8dae633d..dc012401 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 6efbb983..7b97cd5f 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index 865222c0..08b4882d 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index d22e485d..1d2cb223 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat index f197ed8c..54949f1b 100644 --- a/static/data/abs/nitroxyl_TBE_CBS_double.dat +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime _ 4.32 0 _ false diff --git a/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat index 7c387724..022ae787 100644 --- a/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat index ba36b7f3..13ca2d4a 100644 --- a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 6.12 _ _ false diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat index ef61dee0..25e42a2b 100644 --- a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 6.21 _ _ false diff --git a/static/data/abs/no_TBE_aug-cc-pVTZ.dat b/static/data/abs/no_TBE_aug-cc-pVTZ.dat index 3921294d..a036d28c 100644 --- a/static/data/abs/no_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat index 04042fbb..9d127ddd 100644 --- a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 6.13 _ _ false diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat index 2e45cfdb..f5ba3749 100644 --- a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 6.23 _ _ false diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat index 7cbc0ab3..40155ca2 100644 --- a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat index 3fbb7c77..1f5e2875 100644 --- a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false diff --git a/static/data/abs/oh_TBE_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE_aug-cc-pVTZ.dat index 060b80d1..7a60b095 100644 --- a/static/data/abs/oh_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 4.10 _ _ false diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat index 7d59bdd4..3a2184a5 100644 --- a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 4.13 _ _ false diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat index f42bf1b9..63011084 100644 --- a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 \Pi 1 2 \Sigma^+ _ 4.14 _ _ false diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat index c22bd7cf..216f35c3 100644 --- a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat index 7a9a0e20..14b176dc 100644 --- a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat index d1ff465b..11e2deee 100644 --- a/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.77 _ _ false diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat index 55f60434..830d72b7 100644 --- a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.78 _ _ false diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat index f06eeb8e..61f1a759 100644 --- a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 B_1 1 2 A_1 _ 2.81 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat index b2c164de..c644f9c2 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat index bad4201e..261f7e51 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat index 24dfe612..844ce03a 100644 --- a/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat index 9853f7f4..f02c88d3 100644 --- a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat index 62b605ed..282d97da 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat index 7244c47a..6ca22aaf 100644 --- a/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat index 217977ab..45a694e1 100644 --- a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat index bef37053..60ddf473 100644 --- a/static/data/abs/propynal_CC3_6-31+G(d).dat +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.90 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat index 2a3f005e..ec071add 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat index 8eb17724..dc3ff104 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat index 18f5bffd..21791c76 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat index debac123..68639a11 100644 --- a/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat index 59f9564d..96da05f1 100644 --- a/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/propynal_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat index a16507cb..d2dfe5c3 100644 --- a/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat index 8a6daa16..876289dd 100644 --- a/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat index d96a8ec6..f6557c2e 100644 --- a/static/data/abs/propynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.87 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat index 1432772c..0e497865 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat index 03c65d70..5c9cc901 100644 --- a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat index 8d226cb6..704e1a6a 100644 --- a/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat index 6ea69ab9..e0a09313 100644 --- a/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat index f121ad19..a62bfe68 100644 --- a/static/data/abs/propynal_FCI_6-31+G(d).dat +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat index 8b5a5bab..8f996fcd 100644 --- a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat index 63cc03e7..053768dc 100644 --- a/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false diff --git a/static/data/abs/propynal_TBE(Full)_CBS.dat b/static/data/abs/propynal_TBE(Full)_CBS.dat index 0be072ab..72276b50 100644 --- a/static/data/abs/propynal_TBE(Full)_CBS.dat +++ b/static/data/abs/propynal_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.81 89.0 0.000 false diff --git a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat index ce1ec79b..ea955870 100644 --- a/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/propynal_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 89.0 0.000 false diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat index d2f08de0..8de3566f 100644 --- a/static/data/abs/propynal_exp.dat +++ b/static/data/abs/propynal_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index a50172a1..a7b02e41 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 95dbcb68..120ab217 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat index fe97dbd7..52eafcdc 100644 --- a/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index 4852921f..97debc5b 100644 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat index 68e0cbbb..c1818a75 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat index c90f7390..afd5d28c 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat index 6cc0d8b4..64f4b014 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat index 05121676..15fadc27 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index a8865d9f..96bf8fb9 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat index 9595ceff..ae4ec088 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index 868d37d8..2eaf7dc1 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d).dat b/static/data/abs/pyrazine_CC3_6-31+G(d).dat index e0868e8d..99c58e03 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat index 7f997c9f..92290841 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index bb18d9ee..cf83329d 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat index 6e3e3689..239ce9d4 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat index 43eea47c..9f699113 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index a79937cd..11848ec3 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat index f76a1fd0..b8a87d21 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 60f77a45..d472e3d2 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index 0ab6043e..37727d27 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index 908e2a5d..7526fbd0 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat index cc4e2d66..e3ee5de2 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index 89776807..e8fbb9fe 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index 061667ca..74b65a4b 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index d5ccf184..e5fb60bd 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index eec820f9..9ada4c81 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat index 77c31a27..51b57662 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat index 7c9d37fa..283f60a1 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 51db394e..6220a984 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index b6b8c9b8..dabc80c2 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 959fb351..22454f03 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat index 3d77ecd4..be7fc67c 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index cc4b1a9b..2e86292e 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index ba056f9e..a61e73e4 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 36707e5d..307ae14e 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index ac994c7f..0f1abeb2 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false diff --git a/static/data/abs/pyrazine_TBE(Full)_CBS.dat b/static/data/abs/pyrazine_TBE(Full)_CBS.dat index dcb8e879..ab6b16e8 100644 --- a/static/data/abs/pyrazine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrazine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index d5614eb6..fc547144 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 8.04 12 _ false diff --git a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat index 4f8904e8..9558d411 100644 --- a/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false diff --git a/static/data/abs/pyrazine_exp.dat b/static/data/abs/pyrazine_exp.dat index c8966279..cff78d2a 100644 --- a/static/data/abs/pyrazine_exp.dat +++ b/static/data/abs/pyrazine_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat index c7117cf5..8c95663b 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat index 474d1a87..595a1ea9 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat index ca6c5a1c..7753d6e2 100644 --- a/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat index 622e8891..d090ae47 100644 --- a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat index 0608e437..78d7118d 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat index 922a050d..2509f224 100644 --- a/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/abs/pyridazine_CC3_6-31+G(d).dat b/static/data/abs/pyridazine_CC3_6-31+G(d).dat index 125bbe20..13bf436f 100644 --- a/static/data/abs/pyridazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat index 1f3135b7..0eb62172 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat index ccf3e183..212beee2 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat index 98c4074b..c608594f 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat index 1dba20fb..fdf7653c 100644 --- a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat index 92f29649..6c5c0480 100644 --- a/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat index 6c8568d8..693072a8 100644 --- a/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat index 1375c46b..5fa242a6 100644 --- a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat index e3b0f5b5..0557e4ac 100644 --- a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat index 5ec43fb5..122b1efd 100644 --- a/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat index 8ea39942..8e906dc4 100644 --- a/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false diff --git a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat index 465eff60..135f2cb1 100644 --- a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat index fa3018b6..d8bbb513 100644 --- a/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false diff --git a/static/data/abs/pyridazine_TBE(Full)_CBS.dat b/static/data/abs/pyridazine_TBE(Full)_CBS.dat index 7a2fbbfb..3f4a2b72 100644 --- a/static/data/abs/pyridazine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyridazine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false diff --git a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat index 26bb302f..ffe9884f 100644 --- a/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridazine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false diff --git a/static/data/abs/pyridazine_exp.dat b/static/data/abs/pyridazine_exp.dat index abfa6455..d15f3c31 100644 --- a/static/data/abs/pyridazine_exp.dat +++ b/static/data/abs/pyridazine_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat index 0fd993e1..81bb211e 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat index f15367fa..a4a4c386 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.98 _ _ false diff --git a/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat index 50309a17..d2c98d8c 100644 --- a/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat index abd37261..9a291f3a 100644 --- a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat index 77f82ef2..93e6929d 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat index a1d0dec2..fda48c04 100644 --- a/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/pyridine_CC3_6-31+G(d).dat b/static/data/abs/pyridine_CC3_6-31+G(d).dat index 0fa5db8a..a4cb8a9c 100644 --- a/static/data/abs/pyridine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyridine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat index fccde5db..05c2cad4 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat index 17938f4d..be1e069d 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat index a81ad656..347d8e6c 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat index 501a4f42..2f4f03aa 100644 --- a/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat index fecb1d54..7199856c 100644 --- a/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat index 92f3bf96..cd00554d 100644 --- a/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat index 76befee4..8ecea371 100644 --- a/static/data/abs/pyridine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyridine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.10 _ _ false diff --git a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat index 56ac5c10..491768b6 100644 --- a/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyridine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat index a338978a..64fe9a72 100644 --- a/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false diff --git a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat index d52fc973..4db840c3 100644 --- a/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat index ea9176b9..cf056a95 100644 --- a/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.15 _ _ false diff --git a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat index c05092f7..88751e3f 100644 --- a/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/pyridine_TBE(Full)_CBS.dat b/static/data/abs/pyridine_TBE(Full)_CBS.dat index b5086477..4b9c12f0 100644 --- a/static/data/abs/pyridine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyridine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false diff --git a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat index 570d6751..997af2fc 100644 --- a/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyridine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.95 88.4 0.004 false diff --git a/static/data/abs/pyridine_exp.dat b/static/data/abs/pyridine_exp.dat index 6aad5bee..d6f54434 100644 --- a/static/data/abs/pyridine_exp.dat +++ b/static/data/abs/pyridine_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat index 6d5350f6..3e5f5ba7 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat index ce467ed7..a118f777 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat index 0a5ccb28..ede17829 100644 --- a/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat index c347a1bf..785207bf 100644 --- a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat index 6da037b7..4143ae30 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false diff --git a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat index 53634406..eae4c4cc 100644 --- a/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat index 20b21fd4..e67a8fb6 100644 --- a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat index 1d392e36..482601d8 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat index a65b63d7..4eb2c0cc 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat index 33577510..3879f48d 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat index 1ef5aa24..c4976bb3 100644 --- a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat index 83a2dad7..b2bb7ca7 100644 --- a/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat index cf932335..bd4bc58a 100644 --- a/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat index e1efa957..2bd56c06 100644 --- a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat index f108813f..cf4f2f29 100644 --- a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.48 _ _ false diff --git a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat index 00bcb46c..ee4cf1f9 100644 --- a/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat index a4f163d7..bd611240 100644 --- a/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.57 _ _ false diff --git a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat index 3adb97bd..c7880c8d 100644 --- a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat index 3a51c1d6..d42ed2f1 100644 --- a/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/pyrimidine_TBE(Full)_CBS.dat b/static/data/abs/pyrimidine_TBE(Full)_CBS.dat index 1dc16a2f..897edc3e 100644 --- a/static/data/abs/pyrimidine_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrimidine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.45 88.6 0.005 false diff --git a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat index 6d66f0bc..67209c8d 100644 --- a/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrimidine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false diff --git a/static/data/abs/pyrimidine_exp.dat b/static/data/abs/pyrimidine_exp.dat index 47485017..fc52348d 100644 --- a/static/data/abs/pyrimidine_exp.dat +++ b/static/data/abs/pyrimidine_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.2 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat index 89544062..485f613d 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat index b0e8a17d..4bd1f207 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.30 _ _ false diff --git a/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat index 27d08242..45cefa01 100644 --- a/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.22 _ _ false diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat index 01dab191..c55ce72c 100644 --- a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.14 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat index 71006531..c5baaf8b 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false diff --git a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat index 77b7fe83..c575f737 100644 --- a/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.23 _ _ false diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat index d71d179a..87989554 100644 --- a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.28 _ _ false diff --git a/static/data/abs/pyrrole_CC3_6-31+G(d).dat b/static/data/abs/pyrrole_CC3_6-31+G(d).dat index 318a0390..69287e95 100644 --- a/static/data/abs/pyrrole_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat index 806d539e..466ce555 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat index 67e70bf5..48b6a1a2 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat index d7bfca37..a5044643 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false diff --git a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat index 854ca383..e4f259b3 100644 --- a/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 _ _ false diff --git a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat index 426d08a0..239cb724 100644 --- a/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.28 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat index 462b54f9..513ad0a4 100644 --- a/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.26 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat index ebd66526..1a0d1208 100644 --- a/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrrole_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat index f1b2f5bd..9289b2b4 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.14 _ _ false diff --git a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat index 9cfe60ee..895b0af6 100644 --- a/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false diff --git a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat index 2f286db5..a84d3907 100644 --- a/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false diff --git a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat index 2193322e..e0970252 100644 --- a/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.34 _ _ false diff --git a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat index cfe19091..4f11b16c 100644 --- a/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.51 _ _ false diff --git a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat index d2cb3656..1f0eba03 100644 --- a/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.36 _ _ false diff --git a/static/data/abs/pyrrole_TBE(Full)_CBS.dat b/static/data/abs/pyrrole_TBE(Full)_CBS.dat index 516f4cc2..0da2ad95 100644 --- a/static/data/abs/pyrrole_TBE(Full)_CBS.dat +++ b/static/data/abs/pyrrole_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false diff --git a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat index d07e7a84..048eda3e 100644 --- a/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrrole_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false diff --git a/static/data/abs/pyrrole_exp.dat b/static/data/abs/pyrrole_exp.dat index b145c0cf..9816ac9c 100644 --- a/static/data/abs/pyrrole_exp.dat +++ b/static/data/abs/pyrrole_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.22 _ _ false diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index 6bc6a57d..ac564cb8 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.95 _ _ false diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index f533fbe5..35896603 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.86 _ _ false diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index 6bc2dc68..9019baca 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.76 _ _ false diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index 8a3f3513..97b05078 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.99 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index a647ead8..dc9d397e 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.90 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index 430c9301..d514556c 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.91 _ _ false diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index 821e705f..b085869e 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.91 _ _ false diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat index 6f5a3342..7f0ba454 100644 --- a/static/data/abs/sicl2_CC3_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.94 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat index 42e2f1a4..2ae6a67a 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.92 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat index 36141eaf..a4e720af 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.93 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat index 196eacd0..35299984 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.91 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index 7ede8090..3b7fd106 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.90 _ 0.031 false diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index 41305023..263008ee 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.89 _ _ false diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index 020c835c..55e53619 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat index f0a5efc3..3815af74 100644 --- a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.94 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat index 75d4b574..6af4ecc4 100644 --- a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.94 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat index 8631a31f..2c8627eb 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.92 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index cd809dfc..c0b6f505 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.88 _ _ false diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index 8b700728..427f6067 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.96 _ _ false diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index ef378351..81ed2ecd 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.99 _ _ false diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index 270247c2..840032dc 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.70 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat index fe781e22..ec755701 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.95 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat index 8ea6218a..1412847d 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.88 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index ff37864e..084f55ad 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.02 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 9f835c07..b9028d4b 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.89 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index b61f02c9..59112c3e 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.01 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index e5c82427..935e74e3 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 4.04 _ _ false diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index 9c100c45..36749364 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.80 _ _ false diff --git a/static/data/abs/sicl2_TBE(Full)_CBS.dat b/static/data/abs/sicl2_TBE(Full)_CBS.dat index 32ab08c0..91f0623a 100644 --- a/static/data/abs/sicl2_TBE(Full)_CBS.dat +++ b/static/data/abs/sicl2_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.93 _ _ false diff --git a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat index a4990e87..55137ab2 100644 --- a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 _ 3.91 92.1 _ false diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 89007ce8..75aa45eb 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.37 _ _ false diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index d2c42295..23352b7e 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.12 _ _ false diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index a595a30a..be8708fe 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 1.87 _ _ false diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 08bfc9b4..bc0a2dc5 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.37 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index 36e9314f..a67d6b00 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.15 _ _ false diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index 3d99df61..aeda20bd 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.16 _ _ false diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index 1510e816..0724cbea 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.15 _ _ false diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat index 74ce62c2..283a8dda 100644 --- a/static/data/abs/silylidene_CC3_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.14 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat index 15c2f598..cd40869b 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.16 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat index 94b0d6b2..d1353aa7 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.18 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat index ad7bf8cb..c3d9f4a0 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.16 _ _ false diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index 51f2bc50..8a70ea78 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 _ 3.78 _ 0.033 false diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index 833a0194..4abd69bd 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.16 _ _ false diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index f39b4040..c694e5d5 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.17 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat index 13b03533..2ea5637d 100644 --- a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.10 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat index 942f49ea..81f0c851 100644 --- a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.10 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat index 1077a59a..02773be8 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.14 _ _ false diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat index 02ac1d53..2a9be249 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.12 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat index 296796f1..5c36e10f 100644 --- a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.11 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat index 20338df5..8e399bc9 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.15 _ _ false diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat index f372282c..6df89c3d 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.13 _ _ false diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index 15dca5d2..276e13a2 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.29 _ _ false diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 507460ab..10f386a0 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.39 _ _ false diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 1959eed1..e1835bb5 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.09 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat index a6813bab..faacac4a 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.14 _ _ false diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat index 13f54da6..48b9f1e1 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.11 _ _ false diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index f2ab88e7..712dd266 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.35 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 3dcc39e3..d76e08e5 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.24 _ _ false diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 94f666bb..6129535a 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.35 _ _ false diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 17f5c5b4..3b7d844a 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.35 _ _ false diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index aa3dea0f..1957c338 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.21 _ _ false diff --git a/static/data/abs/silylidene_TBE(Full)_CBS.dat b/static/data/abs/silylidene_TBE(Full)_CBS.dat index 97e24b66..5a17e3fc 100644 --- a/static/data/abs/silylidene_TBE(Full)_CBS.dat +++ b/static/data/abs/silylidene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.12 _ _ false diff --git a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat index 59f0c7ad..5ee27b77 100644 --- a/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 _ 2.11 92.3 _ false diff --git a/static/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat index 6f889eec..17b22436 100644 --- a/static/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine-C1_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat index f8a9dd82..ed94e969 100644 --- a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat index 5b083871..44a8d429 100644 --- a/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat index 22869629..400dd151 100644 --- a/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat index 5fe3be47..40681b3a 100644 --- a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat index c5c703f2..8c7aced2 100644 --- a/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine-c1_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat index e3b83ece..01ebae67 100644 --- a/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat index 7a15c656..57ebfcc1 100644 --- a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat index 83c9ba81..9251cec7 100644 --- a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.28 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat index e5d99e48..6ad5654d 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat index 3d15d836..9026287b 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index 5d2d15be..11e9fca6 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat index 42d54be3..7f66c177 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat index 5ac51879..05ab1871 100644 --- a/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat index 1927365b..1147dbff 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat index d0337d68..85681d0e 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat index 947e25e2..e5f1ac77 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.12 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat index 61950d72..700e8910 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.11 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat index 256186cf..8bc81d19 100644 --- a/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat index 3139bb4e..a1fe7693 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false diff --git a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat index db256e5f..905b1336 100644 --- a/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false diff --git a/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat index c306ecf5..654cecbd 100644 --- a/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.14 _ _ false diff --git a/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat index c1cf52f2..5cf32186 100644 --- a/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.1 _ _ false diff --git a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat index 168fe741..3aac4481 100644 --- a/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat b/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat index d369b463..b73dfceb 100644 --- a/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat +++ b/static/data/abs/streptocyanine-c1_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false diff --git a/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat index cff42fc4..b14e449b 100644 --- a/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 88.7 0.347 false diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat index 9182e4f7..39f73930 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat index 3c56ce83..55416ec3 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat index 62227a04..f38f0907 100644 --- a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat index c4ad3158..5bfd0074 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat index d9820f31..6fdd0e87 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat index 6fd86d7e..a78b535d 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat index f951e590..23a3cbba 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat index 23c9a742..94a3e9ca 100644 --- a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat index ed971798..1bda3dec 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat index ab6370bc..a39bb7b2 100644 --- a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat index 5d649220..e0372ade 100644 --- a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f3ee8304..9095621c 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index bcdf745a..d746215a 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat index 1421d426..4eac2b54 100644 --- a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat index 4b7eec46..6a3ff384 100644 --- a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false diff --git a/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat index 8fdab253..2614ca94 100644 --- a/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat index 75d5e605..3ce53f3c 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat index 11aef7ed..7f4aea1d 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat index 9e852bae..51b34d20 100644 --- a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat index 134512a0..62f15b42 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat index 832f6a69..cf45f369 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 85.8 1.182 false diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat index 0325fb88..a54200f2 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.69 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat index 392fe254..e0375b6e 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat index 4b0d0e8d..0624328e 100644 --- a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat index aaafdca9..2cf90af0 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat index 22ff5038..30b980e8 100644 --- a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat index da0cdf43..538684d9 100644 --- a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 957456b4..5a2cfaac 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.33 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8297c1da..02b7b33a 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat index 24573871..92816012 100644 --- a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat index 4fd7817f..3fa20d55 100644 --- a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.32 _ _ false diff --git a/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat index 56eb4a5d..898e42b8 100644 --- a/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3/cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 85.8 1.182 false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index 2b3cd66f..12d5d134 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 244c3f59..bde1d10d 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat index 3020b5ab..ffb20721 100644 --- a/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat index bb5efd0a..0b616171 100644 --- a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat index 0a529074..00898a1c 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat index edd12416..5e8cb9c7 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat index 3f26caba..e6ae7e04 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat index 5e23531e..ab794e20 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 6faf9adc..f7908159 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat index b874f22b..f7931531 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index d9d88edd..89700faa 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat index b0ef538a..45594e37 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat index 465c49ec..85b20ce7 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat index 810f2c88..8a221892 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat index ba20dd56..eb397d97 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index e5dd54c8..894c63a1 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat index 8e2697ca..0d26be21 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index 9d5e0cff..7683246e 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat index f32fa64c..2ab25807 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat index 5a4fd5e5..f60622f1 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 999641c1..8e712448 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index 89d32314..51344ed5 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat index 9f521327..4886375c 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat index ab9712cb..e67a3f97 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat index 832299f4..b5dbc728 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat index 0f49d1b2..2e78d561 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat index 89536256..05d15da3 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index b64a8af9..18574b10 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 92e43299..e219d921 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat index 9772228a..a4003f53 100644 --- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat index baf64e7e..f9ad10d7 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 3b67074a..41e03a45 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index fc9ba59e..581508d9 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 94d69fcf..139d6ed6 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat index cbf19541..eba76fd4 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index a886d193..e8d4dcbd 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index 408b39b4..0ab4c116 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 30a69493..284ea799 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index 696efaf1..b2f5761f 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false diff --git a/static/data/abs/tetrazine_TBE(Full)_CBS.dat b/static/data/abs/tetrazine_TBE(Full)_CBS.dat index 84c31c7b..29daef2a 100644 --- a/static/data/abs/tetrazine_TBE(Full)_CBS.dat +++ b/static/data/abs/tetrazine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat index 15ebf114..af3cd5af 100644 --- a/static/data/abs/tetrazine_TBE_CBS_double.dat +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#2,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g _ 4.60 1 _ false diff --git a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat index 39433e64..78de6669 100644 --- a/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index b4d49eb6..134ce4b9 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -5,7 +5,7 @@ # geom : experimental # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat index 917c3c22..b4c18ef7 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat index a10d2315..ef60bed6 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat index baba6dfd..8cfff359 100644 --- a/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat index 54a11d58..0d03afa5 100644 --- a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat index bf7ba5b0..31396c9d 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false diff --git a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat index 501d1cd8..47b20c6d 100644 --- a/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false diff --git a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat index 127ee8aa..b80896e6 100644 --- a/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/thioacetone_CC3_6-31+G(d).dat b/static/data/abs/thioacetone_CC3_6-31+G(d).dat index fed95b1b..9a95db21 100644 --- a/static/data/abs/thioacetone_CC3_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.58 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat index bfa1579e..e0921d52 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.59 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat index 3488844f..643d1ab6 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat index 11090683..6548397a 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat index 1cf2cd64..2f3212cf 100644 --- a/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat index 7d14f36a..005398e1 100644 --- a/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat index 2e8fa1b6..db1be81a 100644 --- a/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat index c9d3e856..00e490dc 100644 --- a/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat index 2a99e0d4..63462379 100644 --- a/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioacetone_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.56 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat index 35ff35a4..218fae4c 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.57 _ _ false diff --git a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat index 5e93bb7f..76b4afb4 100644 --- a/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat index 863e0d9d..50625827 100644 --- a/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.63 _ _ false diff --git a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat index 37157f93..18289021 100644 --- a/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/thioacetone_FCI_6-31+G(d).dat b/static/data/abs/thioacetone_FCI_6-31+G(d).dat index f6de4642..8d31c66c 100644 --- a/static/data/abs/thioacetone_FCI_6-31+G(d).dat +++ b/static/data/abs/thioacetone_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.61 _ _ false diff --git a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat index d716f36d..e863c4d2 100644 --- a/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat index 53ade173..5d4c5cde 100644 --- a/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/thioacetone_TBE(Full)_CBS.dat b/static/data/abs/thioacetone_TBE(Full)_CBS.dat index 4a3b46b2..03716f88 100644 --- a/static/data/abs/thioacetone_TBE(Full)_CBS.dat +++ b/static/data/abs/thioacetone_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.54 88.9 _ false diff --git a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat index 425408c7..19f1f837 100644 --- a/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacetone_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 2.53 88.9 _ false diff --git a/static/data/abs/thioacetone_exp.dat b/static/data/abs/thioacetone_exp.dat index 7f98ce9a..9be6e72b 100644 --- a/static/data/abs/thioacetone_exp.dat +++ b/static/data/abs/thioacetone_exp.dat @@ -5,7 +5,7 @@ # geom : experimental # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.33 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index b4bc8ca9..c2e5b195 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index 01f3084d..8305bf6b 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index a05e6780..deadf763 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index f1765b63..b1217c7b 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.28 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index 46d39922..598bdbb6 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 86.4 0.000 false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 26c929f0..f3b07d8e 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 8a2da7e0..e930fc1f 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index 4d1616e7..6b44d282 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index eb5e166f..c646f930 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index c934f429..a16b73e8 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index a8a65a7b..60de6dbe 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.36 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 365b7d40..2207b319 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.10 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 9ebed39c..d282d2c0 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.27 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index d8fdef50..f72de026 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 8c2f25ca..f7838735 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat index b1f5a177..131a7cb8 100644 --- a/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#5,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index 04df06ea..ba7f6d49 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 657dde07..bcfc658d 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat index 28c63d14..13ee8b91 100644 --- a/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.15 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index 1865df61..bf454c2a 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 5cdec7c2..fe862fd3 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat index c890a065..d1dbcc42 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 38bc7adf..42137e43 100644 --- a/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 27563f35..17fe5446 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 019d3f8e..0dabe687 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 76afea86..fc7d3d06 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.21 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat index 34b9e276..fc550eca 100644 --- a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 5581e7d1..ad2d3834 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.27 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat index f4abcd34..a51f9cf6 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat index 437393d2..5b1f8001 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index f148f565..dd355fcc 100644 --- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.23 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 3fdb4fef..0c69a9a0 100644 --- a/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.23 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 9d1be28a..a8a2dcae 100644 --- a/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 9fe4d281..e3a4ec79 100644 --- a/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat index 59029522..dceab1d0 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.25 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index c95658ca..5f96b47c 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 5a5d0d75..146e592d 100644 --- a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat index fe8732ba..fb53ad5c 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 4892237a..fe6acffc 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.25 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index e3ae6ad5..fbd77f62 100644 --- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.21 _ _ false diff --git a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index edbe43d6..99bb8182 100644 --- a/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.29 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index 3098a65a..15741ebb 100644 --- a/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.30 _ _ false diff --git a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 3c034752..93f927cd 100644 --- a/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.24 _ _ false diff --git a/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 933d831e..5a087b07 100644 --- a/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 3a9d3112..f9231092 100644 --- a/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.22 _ _ false diff --git a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index e933538c..96e195a6 100644 --- a/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat b/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat index 093d7d7d..1bf19f4a 100644 --- a/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat +++ b/static/data/abs/thioformaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.20 89.3 _ false diff --git a/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat index 08f0683d..7daa7780 100644 --- a/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat index f9e4dd8c..07ca4888 100644 --- a/static/data/abs/thioformaldehyde_exp.dat +++ b/static/data/abs/thioformaldehyde_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.85 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat index 3d2d792b..48c4e580 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat index 751ad096..6307b4ab 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat index 33ed1f3e..c667a7a8 100644 --- a/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat index ed44769a..32f6e8d0 100644 --- a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat index 60af07a7..dd90f1de 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat index 9df381d9..1914dc91 100644 --- a/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/thiophene_CC3_6-31+G(d).dat b/static/data/abs/thiophene_CC3_6-31+G(d).dat index 300f9466..dcc8e62d 100644 --- a/static/data/abs/thiophene_CC3_6-31+G(d).dat +++ b/static/data/abs/thiophene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat index 73159d1e..7614394a 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat index 5c9a7b21..d7df2426 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat index 1daafb5b..3f72915a 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat index 4effb9d8..f9496c25 100644 --- a/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.65 _ _ false diff --git a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat index fa9bba8a..6aaef2ec 100644 --- a/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat index 132abbd5..bdc49f24 100644 --- a/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat index 0cf396f2..c553b731 100644 --- a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat index 060d0613..7f40fe9b 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat index e9190177..ee7b1335 100644 --- a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false diff --git a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat index 5b419edc..e406c7b2 100644 --- a/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat index 880a032d..97b42e35 100644 --- a/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat index 2a79b71d..39431d9f 100644 --- a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false diff --git a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat index a22fe17f..79936b17 100644 --- a/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/thiophene_TBE(Full)_CBS.dat b/static/data/abs/thiophene_TBE(Full)_CBS.dat index 8a819d88..84b9084a 100644 --- a/static/data/abs/thiophene_TBE(Full)_CBS.dat +++ b/static/data/abs/thiophene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false diff --git a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat index c1538b09..2004c98c 100644 --- a/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thiophene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false diff --git a/static/data/abs/thiophene_exp.dat b/static/data/abs/thiophene_exp.dat index 383b5c8d..631923e1 100644 --- a/static/data/abs/thiophene_exp.dat +++ b/static/data/abs/thiophene_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat index d03cdd61..438b80b5 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat index f9a0993b..9bb722e1 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat index ae3cbdd7..8ce04c7b 100644 --- a/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat index f2cbaf33..f0bc75e3 100644 --- a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat index 94c1eb45..1048eb45 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false diff --git a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat index 84749ba7..d16bd8a7 100644 --- a/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.20 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat index 7e354a36..4d8cb57b 100644 --- a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.04 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat index 6620a110..47fe47dd 100644 --- a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat index b08ea849..0e407010 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat index b02bfc2d..e247d4c5 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat index 0a8144ba..0240d83d 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat index af5ea74b..5900d854 100644 --- a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat index 1de0df1d..d2c34ed1 100644 --- a/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.07 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat index e046ab7c..7d736f6e 100644 --- a/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat index f82ebd1e..60149f21 100644 --- a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat index 43d5084a..613c493a 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat index 2463595e..d225b2a2 100644 --- a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat index 7c76c805..fe0a53c9 100644 --- a/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.15 _ _ false diff --git a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat index b86db8bb..d2e5cd7f 100644 --- a/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.14 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat index 39023174..1d3153c9 100644 --- a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat index 1d4360f2..8278cdc0 100644 --- a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat index e10829fc..fa14d2db 100644 --- a/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thiopropynal_TBE(Full)_CBS.dat b/static/data/abs/thiopropynal_TBE(Full)_CBS.dat index 10e5014f..0f170c3f 100644 --- a/static/data/abs/thiopropynal_TBE(Full)_CBS.dat +++ b/static/data/abs/thiopropynal_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.04 87.5 0.000 false diff --git a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat index 0b334050..ad510c56 100644 --- a/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/thiopropynal_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 2.03 87.5 0.000 false diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat index f4d665e8..03497aff 100644 --- a/static/data/abs/thiopropynal_exp.dat +++ b/static/data/abs/thiopropynal_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat index cdb15ecb..4adfcbfb 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat index 10d80a1b..7cf785aa 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat index 81090db8..387437c2 100644 --- a/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat index 9aa9d0c1..ea3209fc 100644 --- a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat index 7b589f76..91607c29 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false diff --git a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat index 5ade919e..145b12ed 100644 --- a/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat index c3815121..2425a1ef 100644 --- a/static/data/abs/triazine_CC3_6-31+G(d).dat +++ b/static/data/abs/triazine_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.85 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat index c6b9a86e..d0e367fe 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat index e8dd1c46..ce125306 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat index 882c74f4..e33b6329 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat index e7d34be7..8efb2796 100644 --- a/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false diff --git a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat index eb764802..13c61deb 100644 --- a/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false diff --git a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat index 6c9d7216..14c24dce 100644 --- a/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat index fcd0a9c9..2e60274b 100644 --- a/static/data/abs/triazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat index 0e748248..df2712c7 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat index a4b534bb..33e1895b 100644 --- a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.72 _ _ false diff --git a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat index 8d46c337..b1821caf 100644 --- a/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 _ _ false diff --git a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat index d9df3734..6792377e 100644 --- a/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat index 0893879f..2e43c05f 100644 --- a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat index 2e63a6fa..d2b45e25 100644 --- a/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/triazine_TBE(Full)_CBS.dat b/static/data/abs/triazine_TBE(Full)_CBS.dat index a4df7300..0ae85317 100644 --- a/static/data/abs/triazine_TBE(Full)_CBS.dat +++ b/static/data/abs/triazine_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false diff --git a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat index bc4dd50a..7f774ced 100644 --- a/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/triazine_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 88.3 _ false diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat index 7c616f10..b193520b 100644 --- a/static/data/abs/triazine_exp.dat +++ b/static/data/abs/triazine_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat index 6c468edb..56108217 100644 --- a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.30 _ _ false diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat index 7f941838..763a003e 100644 --- a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.35 _ _ false diff --git a/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat index d0633764..5d0d091c 100644 --- a/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.26 _ _ false diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat index a1f33e75..e21f7e24 100644 --- a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.34 _ _ false diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat index 610f4152..2011587e 100644 --- a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#4,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 2 A^{\prime\prime} 2 2 A^{\prime\prime} _ 3.51 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat index 01f99588..4c1b56dc 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat index ba80b299..5040b48e 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false diff --git a/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat index a396441f..5bd3f0ff 100644 --- a/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(2.5)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.51 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat index 3c362032..c7c76261 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat index fb2a0f33..53f13c4a 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ.dat b/static/data/abs/water_CC2_aug-cc-pVTZ.dat index 56451b33..a433dfa8 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat index ecb6df2d..0005ba3f 100644 --- a/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index e1308225..e1638a5f 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index 8816b914..bc053ffd 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index 5009d39c..c54d29a3 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.67 _ _ false diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index b5dc97ab..afda1c61 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false diff --git a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index 62c4c8c1..4cde0999 100644 --- a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.66 _ _ false diff --git a/static/data/abs/water_CC3_6-31+G(d).dat b/static/data/abs/water_CC3_6-31+G(d).dat index 5216710c..ab81b936 100644 --- a/static/data/abs/water_CC3_6-31+G(d).dat +++ b/static/data/abs/water_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ.dat b/static/data/abs/water_CC3_aug-cc-pVDZ.dat index a396eb1b..aaf96ea0 100644 --- a/static/data/abs/water_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.51 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ.dat b/static/data/abs/water_CC3_aug-cc-pVQZ.dat index 14980bd1..bbe58a12 100644 --- a/static/data/abs/water_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat index e20e90d7..6ccab335 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat index 8864b6c4..bf350793 100644 --- a/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat index cfbeb84f..cf184151 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.65 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat index e5f05bc3..053b6187 100644 --- a/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3_d-aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.60 _ _ false diff --git a/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat index f181b648..32af225b 100644 --- a/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3_t-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false diff --git a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat index 6407cddf..dfba693f 100644 --- a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false diff --git a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat index 5defc66c..6cf2ee5b 100644 --- a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false diff --git a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat index a2f575bb..2d2566ff 100644 --- a/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false diff --git a/static/data/abs/water_CCSDTQ_6-31+G(d).dat b/static/data/abs/water_CCSDTQ_6-31+G(d).dat index c6078e9b..4e329496 100644 --- a/static/data/abs/water_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/water_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.33 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat index e4abd402..c5cb7cdf 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat index e48fc818..85f0476c 100644 --- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false diff --git a/static/data/abs/water_CCSDT_6-31+G(d).dat b/static/data/abs/water_CCSDT_6-31+G(d).dat index 811605d0..9b2f0eb8 100644 --- a/static/data/abs/water_CCSDT_6-31+G(d).dat +++ b/static/data/abs/water_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 8.32 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat index 0d33ad6c..47000940 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.50 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat index 579939e4..e05a0057 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat index 87a9cd6c..5cb339b7 100644 --- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.65 _ _ false diff --git a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat index 1c167445..40555f76 100644 --- a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false diff --git a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat index 82435195..f8f901da 100644 --- a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false diff --git a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat index 5ebcb9a6..f73fc02b 100644 --- a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false diff --git a/static/data/abs/water_FCI_aug-cc-pVDZ.dat b/static/data/abs/water_FCI_aug-cc-pVDZ.dat index 51b1a2a5..13d019de 100644 --- a/static/data/abs/water_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.53 _ _ false diff --git a/static/data/abs/water_FCI_aug-cc-pVQZ.dat b/static/data/abs/water_FCI_aug-cc-pVQZ.dat index 0982d3de..05e211ac 100644 --- a/static/data/abs/water_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.68 _ _ false diff --git a/static/data/abs/water_FCI_aug-cc-pVTZ.dat b/static/data/abs/water_FCI_aug-cc-pVTZ.dat index c58ec4e5..471fb984 100644 --- a/static/data/abs/water_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/water_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.62 _ _ false diff --git a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat index f84ffcfe..0b587e59 100644 --- a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false diff --git a/static/data/abs/water_TBE(Full)_CBS.dat b/static/data/abs/water_TBE(Full)_CBS.dat index dcee877f..8812c407 100644 --- a/static/data/abs/water_TBE(Full)_CBS.dat +++ b/static/data/abs/water_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.70 93.4 0.054 false diff --git a/static/data/abs/water_TBE_aug-cc-pVTZ.dat b/static/data/abs/water_TBE_aug-cc-pVTZ.dat index 04c214d0..5efe08aa 100644 --- a/static/data/abs/water_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/water_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 93.4 0.054 false diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat index be21d90c..930eea01 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.41 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat index 187f839e..1979964d 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index ebeaf960..3068d87f 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat index 6448cc62..8dbe2f8d 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 945a0027..c1310b09 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat index b23b269a..55398cc2 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat index 4a7f84c3..04b47f4c 100644 --- a/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 886e2e78..aa9b8911 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 2257a23f..761a169b 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 3e3b7757..dad06b66 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 6b0ff391..73825ae4 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat index fa902d2e..c6510504 100644 --- a/static/data/fluo/acetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat index 7daf4ac7..9a961350 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat index 444ece34..216f66a4 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat index 24a228f3..32de9ed7 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat index 321ae7af..8f3e2804 100644 --- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false diff --git a/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat index eea8c3ae..b974d3c2 100644 --- a/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat index 6d127960..0def3699 100644 --- a/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat index 0036e89c..319ddfeb 100644 --- a/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat index 5cebfbeb..f9113119 100644 --- a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat index 01bc5546..48db73f8 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat index 98b40488..cbaad675 100644 --- a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat index c1c88cc7..47b60d2c 100644 --- a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat index aa739922..4c2b565e 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat index ef6f0953..b6e98007 100644 --- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat index e9846a75..fcd6d321 100644 --- a/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat index 8d45610e..e83f4cbe 100644 --- a/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false diff --git a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat index c6418259..4b3c075c 100644 --- a/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.78 _ _ false diff --git a/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat index 4b3e1d43..78406946 100644 --- a/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.71 _ _ false diff --git a/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat index a0004a45..e7cd14d6 100644 --- a/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\pi \rightarrow \pi^\star) 3.64 _ _ false diff --git a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 38da2075..9e567bb3 100644 --- a/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.65 _ _ false diff --git a/static/data/fluo/acetylene_TBE(Full)_CBS.dat b/static/data/fluo/acetylene_TBE(Full)_CBS.dat index f5b318bb..75c32a9f 100644 --- a/static/data/fluo/acetylene_TBE(Full)_CBS.dat +++ b/static/data/fluo/acetylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false diff --git a/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat index 0c6ea136..bc23ced4 100644 --- a/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat index 9de73f48..28dc6f86 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 31cb2cf7..ba48f399 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.73 _ _ false diff --git a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 7c153020..dac6f5e2 100644 --- a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat index 394a985f..21982338 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat index 31aad50e..6ea4dbc3 100644 --- a/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat index 672b04f1..2edef68b 100644 --- a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat index 593abbfd..360ddab0 100644 --- a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat index c9cbe74a..3a678441 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat index 35bc5f2b..7f508b31 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat index 106a4059..2ceb2285 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat index 24af8268..2cfbeab4 100644 --- a/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma^+ 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat index a3b11fc7..928a9fb3 100644 --- a/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat index a3cfefab..53b868dc 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat index 493e817e..d8389dad 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat index 51281ead..b590c986 100644 --- a/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat index 5eff51bb..a520e28b 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.72 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat index c283b5f1..2688f58d 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat index 7ffbff6c..a8c39f56 100644 --- a/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat index 35075b82..c8ae4eca 100644 --- a/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat index 79c38b81..d0acf64f 100644 --- a/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat index 8b2c017a..147cc89f 100644 --- a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.67 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat index 559632ab..ecc1f027 100644 --- a/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.59 _ _ false diff --git a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat index 79ffee39..73a56a12 100644 --- a/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.50 _ _ false diff --git a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat index 3956f704..90fdd404 100644 --- a/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat b/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat index f0e2e4cb..6c2809cb 100644 --- a/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat +++ b/static/data/fluo/cyanoacetylene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat index 308aa876..4ebb4c79 100644 --- a/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat index b437beb1..97ff9990 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index 61a59485..3aab29a2 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.39 _ _ false diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 01d61461..84887c0e 100644 --- a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat index e2350900..bf87e46f 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat index 54361e95..497b11e9 100644 --- a/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat index 92e4a6ac..c466e5cc 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat index 4f7c4536..886e414a 100644 --- a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat index b1c74f8a..bfda1a4a 100644 --- a/static/data/fluo/cyanogen_CC3_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat index 22c662a8..87348692 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat index c9ae1469..728f8c46 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat index 6e120bb9..263b9d0c 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat index 6cf76d84..f5531f39 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat index 3cd4e4d3..689bcd66 100644 --- a/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat index 6ac30262..049b8ccf 100644 --- a/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat index 0de95ebb..b0715c08 100644 --- a/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat index eba0f626..b2203c63 100644 --- a/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat index 7d8134e8..22aea3c3 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat index 33d40e35..b4220bb2 100644 --- a/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.18 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat index 4c38f758..d25a15a0 100644 --- a/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.28 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat index f428860d..13fe1f58 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.20 _ _ false diff --git a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat index 49480990..2aa7f7ac 100644 --- a/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat index eda03f82..9bc67287 100644 --- a/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.13 _ _ false diff --git a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat index 49958a33..baeeca85 100644 --- a/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat index 59402de8..e8fa335c 100644 --- a/static/data/fluo/cyanogen_FCI_6-31+G(d).dat +++ b/static/data/fluo/cyanogen_FCI_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.31 _ _ false diff --git a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat index 1a60e0dc..e16d4016 100644 --- a/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/cyanogen_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- _ 5.26 _ _ false diff --git a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat index 73b96c2a..5d428ebd 100644 --- a/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/fluo/cyanogen_TBE(Full)_CBS.dat b/static/data/fluo/cyanogen_TBE(Full)_CBS.dat index 07ed0dfa..bc879336 100644 --- a/static/data/fluo/cyanogen_TBE(Full)_CBS.dat +++ b/static/data/fluo/cyanogen_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 93.4 _ false diff --git a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat index 4ccebd41..146c2149 100644 --- a/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/cyanogen_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#3,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 \Sigma_g^+ 2 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.05 93.4 _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat index 10e937e3..5fe54b17 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index ea77badc..a4c65234 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat index e783f8bf..f68fbba7 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 5476dea6..06cbcff8 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat index acbdd7ff..5c87d8fb 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat index 04f1110b..f378a273 100644 --- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index ec26abc9..b8df9193 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 56fbb9b0..a7f25317 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat index 78878323..05c964fe 100644 --- a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.62 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat index a5068e8b..0846f597 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat index d7df7f7f..4a8237a8 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat index ba1b662b..4225a038 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat index 39afe359..2f28da23 100644 --- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat index 731aa2c2..923abd7b 100644 --- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.73 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat index 20927015..fc85c634 100644 --- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat index 3a3ca8d3..9c4c3ac5 100644 --- a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.60 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat index bb6ae318..f1986d6f 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat index f1f1132c..a8258a49 100644 --- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat index 6e39abc0..c973f55e 100644 --- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.81 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat index 097f9626..093b6cec 100644 --- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat index c024cc62..5e88436c 100644 --- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.80 _ _ false diff --git a/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat index 61f2eeb6..6aaf1df5 100644 --- a/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.65 _ _ false diff --git a/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat index 35471063..f73f14da 100644 --- a/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.71 _ _ false diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat index 38732863..8fc5ae56 100644 --- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.88 _ _ false diff --git a/static/data/fluo/diazomethane_TBE(Full)_CBS.dat b/static/data/fluo/diazomethane_TBE(Full)_CBS.dat index 57a3fc93..e37f8353 100644 --- a/static/data/fluo/diazomethane_TBE(Full)_CBS.dat +++ b/static/data/fluo/diazomethane_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.70 87.4 _ false diff --git a/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat index b07883df..4dc88ed0 100644 --- a/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index 89d435ad..d5b30be6 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 85cbc34a..6358ae68 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index 5aba5dda..96467dc2 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 9b4ffb38..f64839b0 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 5a590cac..143dcd3b 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat index 70f196eb..4bb1b3ee 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index b2a02bd1..1ce07595 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index db2b7c4f..05a84ce1 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index ad570a64..1b64df92 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index bd328b4a..de32dd04 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat index 547ee379..538c865b 100644 --- a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index 157f887d..91070d8a 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat index e8a5e511..0a8f0423 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index c9203d47..54e98ead 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat index 401e70a1..57f08999 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat index ea9ba33a..14a566f2 100644 --- a/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index a369142b..f3409f02 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 4d4fa54f..8162fcfb 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat index e3ad6a47..bb91bacf 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 39940eb0..311d26f1 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 67a38d7c..815d361b 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat index b8920286..e1ed56d3 100644 --- a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index a24f08b7..97ecea96 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 60a22715..b80d845a 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 44219aae..99380b7a 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 8fbc7bfb..e0b14283 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 3af30a9c..2d5fe33c 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat index 2cdba4c7..9cf36f39 100644 --- a/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat index 60b04e05..efe1f68d 100644 --- a/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 06297634..d894420c 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat b/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat index 2271ebf9..283ea920 100644 --- a/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat index 71e1af57..fa31f9ac 100644 --- a/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat index aa0b6179..174a0197 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 8fbcdf3f..01ecb662 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat index eeed6921..311dbd33 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 1327bc46..81fa0072 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.67 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat index 0a251150..3dabd6ad 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat index b3e3d25c..85876541 100644 --- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.26 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index 23cf8d5f..5bdc2d1a 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 34606b2b..a6ee47b9 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat index f36bd80d..a7058abd 100644 --- a/static/data/fluo/ketene_CC3_6-31+G(d).dat +++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat index b27df850..73d042b0 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat index 02d9e0f3..288fea76 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat index 5b0f641e..c24f77fd 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat index 2785c312..52efb120 100644 --- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat index 75e879e8..d0cce458 100644 --- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.06 _ _ false diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat index ccdfbc75..09889cd6 100644 --- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat index c3c09c04..9f0c5cf0 100644 --- a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.90 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat index e9f3f011..f1081631 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.99 _ _ false diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat index 4fa6bc20..5563bd26 100644 --- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat index 68a7a838..8485a082 100644 --- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat index 998482eb..925cca68 100644 --- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.28 _ _ false diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat index 184365c5..1db928ce 100644 --- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.20 _ _ false diff --git a/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat index 8d22b4c7..04911291 100644 --- a/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 0.96 _ _ false diff --git a/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat index 0d18b3fd..a502fa7d 100644 --- a/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 1.00 _ _ false diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat index 94253793..6489d06b 100644 --- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.03 _ _ false diff --git a/static/data/fluo/ketene_TBE(Full)_CBS.dat b/static/data/fluo/ketene_TBE(Full)_CBS.dat index 593d62e5..87fcbbfa 100644 --- a/static/data/fluo/ketene_TBE(Full)_CBS.dat +++ b/static/data/fluo/ketene_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat index bddabc66..9196a74a 100644 --- a/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 1.00 87.9 _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index abfecc57..5115b7e6 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 4b2eb2ba..ed0ede79 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index 0985f480..b97e0356 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 32a11469..82c00788 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.40 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat index 2d0b724b..bc2aad45 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat index 89b48808..11b9984d 100644 --- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index a1f5193c..5727ecdf 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat index 84af1bde..4732fb38 100644 --- a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat index 9656409a..82db8cec 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat index c1b94439..fcad6770 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat index d96fc38b..ae4a0747 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat index 12942160..1d5c45d3 100644 --- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat index 12e9be9e..6ab80445 100644 --- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index c986312c..1510daad 100644 --- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat index ae948cc7..7a5d0a85 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 0f1db7df..34a9e896 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.69 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 239e5ac6..cdc33d9a 100644 --- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 _ _ false diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 26252c2c..73cf567c 100644 --- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 1eeff68c..072ce128 100644 --- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat index 0b61bfec..5957ee8f 100644 --- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false diff --git a/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat index 1aa22ddb..a97449c1 100644 --- a/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.70 _ _ false diff --git a/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat index 84c6f260..126cea0a 100644 --- a/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.7 _ _ false diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat index ecb2d043..cb00f0df 100644 --- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.49 _ _ false diff --git a/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat b/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat index f5729fcb..74354e5f 100644 --- a/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat +++ b/static/data/fluo/nitrosomethane_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false diff --git a/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat index 6a903f75..b5ca6631 100644 --- a/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.67 92.7 _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat index d712fab5..70937329 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index feabd57d..29448fae 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat index e4928654..4cc14453 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index e03c4ed3..9e3cadf8 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat index 89975159..093cb6cd 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat index 138bb9f3..ea8eb348 100644 --- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.09 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 49d66649..74cd28dd 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 6b8dd9cf..c1001baf 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 24772450..c9cf8038 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat index 3c532cb3..57b73a48 100644 --- a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.99 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat index 89b16b08..2e5572e9 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat index 38099701..16a5f7fb 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat index fc6ce106..018fa7f0 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat index 2a780305..a19d3c0f 100644 --- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ_addon.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,1 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat index 2177eed1..0e179d8e 100644 --- a/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3_d-aug-cc-pVQZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 5dfe71ff..3d7aa241 100644 --- a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 927a3edf..4ac576f5 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat index 887ad9cf..d66e03c6 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat index e84dbc27..534d0f56 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 9a2779e2..9295a795 100644 --- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat index bc696fb5..818ed408 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat index 2672ab36..d1deee71 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat index fe817636..3f1046df 100644 --- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat index b1b0122a..301467cd 100644 --- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat index d0546714..d12289fc 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index f342ac28..0fe4a1d1 100644 --- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat index 2a6856e1..8cbce31d 100644 --- a/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVDZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat index 30ffe21d..67237250 100644 --- a/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_FCI_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 6c74a518..182b960c 100644 --- a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat b/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat index 495db652..a196ef8b 100644 --- a/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat +++ b/static/data/fluo/thioformaldehyde_TBE(Full)_CBS.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false diff --git a/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat index 6d1387dd..cc2de311 100644 --- a/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_TBE_aug-cc-pVTZ.dat @@ -5,7 +5,7 @@ # geom : CC3,aug-cc-pVTZ # set : QUEST#1,0 -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe 1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false diff --git a/tools/lib/data.py b/tools/lib/data.py index 7890af10..700eb1db 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -223,7 +223,7 @@ class dataFileBase(object): if value is not None: f.write("# {:9s}: {}\n".format(key,value)) f.write(""" -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: