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 2563b6ae..65308377 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 @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ 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 918cf86b..e90b2a7a 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 @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ 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 818bbba8..608bbeac 100644 --- a/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC2_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ 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 3b4aff8e..74b5c8c8 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ 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 ccdae0cc..df2757e0 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ 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 b0b0b3d2..b37d3ff1 100644 --- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ 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 ba604a8a..642eab5a 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ 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 cd6987cc..4ce8fb52 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ 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 c7f00623..dbeaae7c 100644 --- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ 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 4d39dc70..0a383d86 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ 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 897fd7cb..7695cf06 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ 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 5d15027d..964e4d46 100644 --- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -17,4 +17,4 @@ 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ 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 68f1525d..ca319a3c 100644 --- a/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CCSD_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ 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 17e14f16..9bc38547 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 @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ 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 2dceb21a..4193bf14 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 @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ 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 01c25c73..df7caa9e 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 @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat index f7b130d6..89ec7f48 100644 --- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 98.4 _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat index 96cb1bb6..24686b3c 100644 --- a/static/data/abs/carbon_monoxide_TBE_CBS.dat +++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.28 98.4 _ false 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.77 97.5 _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.37 98.0 _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat index f5e2dde0..55306855 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat index feaaa6ba..c0d1e26c 100644 --- a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index 3634adb8..fbaefd34 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -18,4 +18,4 @@ 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false + 1 1 A_1 2 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat deleted file mode 100644 index 0ef19317..00000000 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : ADC(2),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 045cd48a..00000000 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : ADC(3),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.56 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat deleted file mode 100644 index 5c49233f..00000000 --- a/static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CC2,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat deleted file mode 100644 index 28b242b6..00000000 --- a/static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CC3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.69 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat deleted file mode 100644 index 6ed17b1f..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDR(3)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDR(3),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.52 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.73 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat deleted file mode 100644 index db994a6b..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDT-3_aug-cc-pVTZ.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDT-3,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.51 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.98 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.02 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.55 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.76 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat deleted file mode 100644 index 5510c395..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDTQ_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDTQ,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.93 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.44 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat deleted file mode 100644 index b94b5940..00000000 --- a/static/data/abs/carbon_monoxyde_CCSDT_aug-cc-pVTZ.dat +++ /dev/null @@ -1,20 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSDT,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.74 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.50 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat deleted file mode 100644 index 1a8778dd..00000000 --- a/static/data/abs/carbon_monoxyde_CCSD_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.59 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.22 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.96 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.34 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.23 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.81 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.71 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat deleted file mode 100644 index 61316345..00000000 --- a/static/data/abs/carbon_monoxyde_CIS(D)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CIS(D),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.78 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.13 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.41 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.71 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.06 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.63 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.98 _ _ false diff --git a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat deleted file mode 100644 index 16b6c7b4..00000000 --- a/static/data/abs/carbon_monoxyde_CIS(D∞)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 12.03 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false diff --git a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat deleted file mode 100644 index d1c4b2d8..00000000 --- a/static/data/abs/carbon_monoxyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.55 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.07 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 11.14 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.75 _ _ false - 1 1 A_1 1 1 \Pi (\mathrm{R}) 12.00 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.37 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.21 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.83 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.73 _ _ false diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat deleted file mode 100644 index 75820c00..00000000 --- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,21 +0,0 @@ -# Molecule : Carbon monoxyde -# Comment : -# code : -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false - 1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.92 _ _ false - 1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false - 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false - 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false - 1 1 A_1 2 1 \Pi (\mathrm{R}) 11.72 _ _ false - 1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false - 1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.27 _ _ false - 1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false - 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false