diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat index cbc77f0e..acecf83d 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 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.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat index d988893a..f58ad3f3 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 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.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat index 50a0dd38..9d7419a6 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 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.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat index ba0cff9a..98e995f6 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 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_MS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat index 6fef6bb0..5f586343 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false + 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.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat index e06bba5b..4732812b 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 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.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat index 33d2307c..6b62832d 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 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.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat index 9375fdd2..e693aece 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false + 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat index 9c3e0c51..58d63803 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 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.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat index 08f59664..de883c51 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 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.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat index 15e18795..faf37f91 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 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.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat index 120013f3..e1e9855f 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 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).dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat index 4475e344..fedc0d83 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false + 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.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat index 74d6e24a..9ff4095f 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false + 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.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat index 99343874..f0edd6b8 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 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.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat index f386008f..bb1620bf 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false + 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_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat index 692ffb20..acf55103 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false + 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.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat index e7c60769..8af04a32 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 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.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat index f21daaff..f013bf2d 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 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.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat index 7a4a688b..92f09ed4 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d).dat index fad71d75..3bdcf6f8 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d).dat index 3c29cff1..81832a2a 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 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_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat index d07f023d..5253136f 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat index dc9ebed0..9f5e8d79 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat index edf57f17..f39b74d8 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat index 0b9d026b..84663696 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false + 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.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat index b73023d1..2e368237 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false + 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.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat index 07f47f1c..e2226f55 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false + 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.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat index fafe369e..576bc9bc 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false + 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat index a657a40f..08a51c8f 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat index 1929d60e..59f510f6 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat index 586c9b6e..625b850d 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false + 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.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat index 067c820c..a0779318 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat index 72207318..7a529dc3 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat index 2bfa01b7..2e21b455 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat index 4c22f54c..110c15a9 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat index 6d6a4b0e..4e279869 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat index e531c921..5596b98f 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false + 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.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat index 84661586..3f6bcc04 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false + 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.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat index b83d1dff..185de367 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 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.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat index 74097e93..1364659d 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d).dat index 95b6288e..db8eb0d3 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d).dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat index 600560b2..82fe3fe4 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat index 6b062cec..56913de4 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat index 7b0398b4..7481fead 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat index 4c51fa76..5561067a 100644 --- a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false + 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.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat index ea3a2afa..a233771f 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false + 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.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat index d9e0f47b..7cc1e962 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 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.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat index 51eb198a..133f61b8 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false + 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).dat b/static/data/abs/beryllium_CC3_6-31+G(d).dat index 2203a2c0..45305e2c 100644 --- a/static/data/abs/beryllium_CC3_6-31+G(d).dat +++ b/static/data/abs/beryllium_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false + 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.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat index bcc84137..be3fd85c 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false + 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.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat index fe26d381..f3be38f5 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false + 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.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat index 6cfd5443..2d005d9b 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false + 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).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat index 0f0adb20..2eedfb5c 100644 --- a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat index a5419c2a..15a6246b 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat index 0f23f047..597a9d5b 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat index 09158dad..5fd38350 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 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).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat index 333a8c53..18e2fa59 100644 --- a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat index 01dcda5a..438cb2a3 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat index 1c382f73..7ae5089c 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 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.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat index 939288f2..8a85c9d5 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 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).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat index caa95507..8e105477 100644 --- a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false + 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.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat index e34e20ed..89f3a894 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false + 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.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat index ca7ad22e..6e938f4a 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 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.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat index c9e25ad6..d4e9ff94 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d).dat index 9c43f877..9c58040e 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d).dat +++ b/static/data/abs/beryllium_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat index 7b23b4d1..7e93ff15 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat index d07ef069..ee25221a 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat index a8adb74d..9f3171f6 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat index 26a2dbb7..1409c2cf 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false + 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.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat index f7c2820e..104a68ef 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 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.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat index c2fec193..f8b727ee 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 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.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat index 12f70e1d..64d89a00 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index a44763be..960a5f51 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat index 3b051c9b..fa27a422 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 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.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat index 0f624619..ae384729 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 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.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat index 00dddd0c..da9a2881 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 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.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat index 83bf4e0e..e458f94b 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 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).dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat index 4765af61..78b6b600 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false + 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.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat index 282d1c8e..229ddf8a 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false + 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.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat index 6680ee6e..95c05307 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 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.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat index 19d56530..c6eafd53 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d).dat index c2dc0af9..ce044968 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d).dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat index c1416059..4a213e77 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat index 1a3cafae..88162073 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat index fb6dd044..8e91b12c 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat index 6396bd8f..38ef7d27 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat index 167fda50..6a7e4dc7 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat index 3dcfdedc..5b6f3a12 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat index 1ce68684..8a12519a 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat index 4a609618..8ae98937 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat index b55fdb5a..f339105a 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat index ea235976..c07ed88f 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat index 3f5b467d..18b0d7c4 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat index 77619d14..4fd27b1e 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat index fa7b364b..8ec5e30d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat index 32a1b470..e68038a6 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat index 429c3a69..c9311e96 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat index 4e20c03f..a8534d52 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat index b64435ec..b7ac5cca 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat index 6600e291..f2b43246 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat index 12bc8674..7bc9fd3c 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat index 69f4feac..fbf043c0 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat index c345a5b1..b06a1a25 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat index 48516114..92b61291 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat index 47237a46..bec32044 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat index 4cd4f2ff..a295a59f 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat index ffdaa344..13da92be 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat index 627d7385..b74cba66 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat index c2d77fef..16e13a3d 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat index add9a0a1..17503110 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat index feac42f8..4509a961 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat index 8a561d9c..c77a5477 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat index 2ad8c25f..c9a0c78c 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat index b9346141..04ab4bd8 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat index 758f71fa..5aba92da 100644 --- a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat index 4e4d2b35..84d2af16 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat index 33e54fb5..e6d60cdd 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat index 432e1e1b..ffdff3ec 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat index a2a62c51..482eb504 100644 --- a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat index 2c8c1b5a..2f9e4534 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat index 7fbf5ec1..49fe3a1b 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat index 15f35005..e408c624 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat index aa5602a6..fbfd1332 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat index 07543280..2d109a56 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat index 24b25b2e..f3c67aa8 100644 --- a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat index 4bcddb39..8130e7ab 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat index f4f84214..9b9f62a2 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat index b0e988cd..ff537027 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat index 15e050d1..ca64a715 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat index f0a8b0a8..90a2676c 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat index 1f4ffe8e..9601068b 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat index 557b426b..b83b66f3 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat index f613db54..84c03d4c 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat index afbe84ce..d54e0f84 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat index fd7165da..845b8d70 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat index 8bc4d2f3..1698d0e5 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat index a8407995..bf1687ee 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat index 9a60cc79..c7f4a77b 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat index 4f4760c2..b500a4e0 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat index fe029c23..ea0b4da9 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat index e7884a91..218ccde4 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false + 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.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat index 4376e1fa..0d573cef 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false + 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.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat index 2cc2bc64..0fe81fc8 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 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.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat index 3d7fa7cd..2c4e8e02 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 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_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat index e1c5dd3b..27862737 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false + 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_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat index 33f2657d..41a04381 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 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_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat index 47a2f530..05110437 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false + 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.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat index 33583f5b..34bcbf5c 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 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.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat index b361a168..b2581023 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 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.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat index 0543b73c..ed146916 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 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).dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat index 124e6a30..53e3fbe6 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false + 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.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat index adbc5380..083ff747 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false + 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.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat index bd7b28e7..4cb4ff9c 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false + 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.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat index b6ff0283..ef663911 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false + 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).dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat index 022e00d2..724039e1 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false + 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.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat index 71bef553..bc63622f 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false + 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.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat index 8e8797d1..5c141427 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 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.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat index 698d64fe..499fc4cf 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 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_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat index ca57f1d6..4b576dbe 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 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.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat index 8bb74082..33ac6558 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false + 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.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat index 54cca988..be8f7af6 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 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.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat index c740386c..9e9b18fe 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d).dat index aa641696..3be14aee 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d).dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat index a1f7bdb0..bb57d5ef 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 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.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat index 77a70945..b78cdab2 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 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.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat index ad63c6f1..d020939f 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 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.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat index 389d96b3..ed2cbab0 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 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_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat index 581d1eae..8200acd8 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false + 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_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat index 0ba3a3ac..215b2432 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 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_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat index bf1938ca..2f035b66 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 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_MS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat index cfba118b..bf6182ab 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 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.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat index 5cfa5fa1..95ed1441 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 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.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat index 0b36e99a..e6cff9e7 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 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.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat index e9813c98..57fd33f1 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 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).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat index e7b78476..3e9b65ee 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false + 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.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat index 88865799..5493fc74 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false + 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.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat index f75dac36..473d4c48 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false + 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.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat index 8884205b..2313164b 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 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).dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat index 57a9b660..7367a833 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 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.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat index c02eea55..b64e732a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false + 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.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat index dae27251..352a2957 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false + 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.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat index 3bf03b6f..5fd8111a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false + 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_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat index cc400f12..6a57ce9a 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 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.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat index 7e50918c..0cffb6b7 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false + 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.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat index d20f632e..3eb7c0b1 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 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.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat index 8e9f747e..c1e71628 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat index 4eede0d7..4d3e448a 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat index c6294e7f..1616f39a 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 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.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat index 6ee8d367..984ff611 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false + 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.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat index 25507eff..9c1962b5 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false + 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.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat index 7ec4c3cb..b6e4955c 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false + 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_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 938b2ab2..3f297b9f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat index 84a92928..ce625dd7 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 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.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat index c2f8bd5a..1529a2af 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false + 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.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat index f6b58774..e16507f8 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 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.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat index d30f055d..2fc6719e 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 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).dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat index f86b5aab..117e4510 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false + 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.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat index d83d5f59..4b158d69 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 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.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat index 4f9e2b60..59e031f9 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 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.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat index e3593467..74850f94 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat index b5f18f86..051cd470 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat index ce7ad819..88690f31 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat index 4b7cf2ef..64816343 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false + 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.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat index f84c5134..8a74998b 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false + 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.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat index 9d5d1395..8f8e4d2f 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 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.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat index 37afe7f7..aedb8963 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 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_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d).dat index cc64f746..8cb1160c 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false + 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.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat index 5f3879b6..686705f4 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false + 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_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat index 5d9fc56c..a56e7b37 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 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_6-31+G(d).dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat index 41a91f8a..214cb67f 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 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.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat index c5cfac4c..ff077a42 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 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.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat index cdcbe050..a770ec6a 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 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.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat index 7e9a24b0..4065b6f9 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 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).dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat index 5e2f0254..f30bb5e0 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false + 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.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat index 87341f82..ee2be88a 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false + 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.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat index 09a2ae57..1325f501 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 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.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat index 3981198d..760573fc 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat index 464a9d39..61725099 100644 --- a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat +++ b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat index dc7c2627..746e54d8 100644 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat index ef88135e..3c7f23a2 100644 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat index a58c93d1..81cc7367 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false + 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.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat index 26520cfc..cc99e34b 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 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.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat index 76514a7b..dfe9e1f2 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 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.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat index 10117fb6..93af4464 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 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_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat index 8f2106ff..1ae21867 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false + 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat index e236c76e..d2c29c81 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false + 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.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat index 7cab34a2..cde11a66 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 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.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat index e616a35e..a799ebf0 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 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.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat index b28adca7..d7a7ac12 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 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).dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat index a05d23f8..69652f0a 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false + 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.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat index 40cc6c5b..4423d84c 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false + 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.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat index 2abb8924..37975b56 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 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.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat index 0e479a57..939e0794 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat index b58961d5..93b3b907 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat index 42adb720..417a43e7 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 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_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat index f408087a..86b09c18 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false + 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.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat index 78213b70..02c63f22 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 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.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat index 3a9cac55..f140f84b 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false + 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.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat index 19b5eec7..a1bccf89 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false + 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_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat index 2b206660..13f8f0cf 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat index 53cc1996..ebddd2f2 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat index 27bf0fc7..0ec62159 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false + 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 2604d0c9..0c38bdc0 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat index 819c36c5..80e1057e 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 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).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat index 7febf0e7..c7eb5d23 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false + 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.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat index 69b9de64..aa725191 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false + 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).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat index aa1a5801..03d5c99b 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 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.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat index 63b3df93..6914340a 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 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.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat index 2b6ccb4c..0342f8de 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 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.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat index 6be56237..ed9da23e 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat index dc474e5d..c1e7ee78 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false + 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.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat index a7f8ebf2..23b643d4 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 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.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat index 28770b9b..56c1b5c2 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false + 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.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat index bc3086c2..67345fbf 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false + 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).dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat index 66208082..f33b7d75 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false + 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.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat index 1ce53792..705aa44f 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false + 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.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat index d358286c..2158bc45 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false + 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.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat index ed826074..63edfea0 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 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_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat index 4071a10e..d2268cd7 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 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_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat index f44e3e18..17f83bfa 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 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_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat index b7106c07..ac8df896 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 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_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat index 080e9f76..84a22b8e 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat index 269b1983..4549a161 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat index 2e151de1..9edb4df0 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat index 23908987..7cc6d2e4 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat index ec54ff03..457b11c1 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat index 80eec145..82f8b15b 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat index 3edae3c7..1b2186a5 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat index 0640df7d..3c0f82bf 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat index 6a3e38de..c7832ba3 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat index 4e48ffda..5fdba3a4 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat index 7fd9fcb8..01afd49e 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat index 4cd1dd20..b71e3322 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat index 00d0d4c1..09756fda 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat index 750ff8ba..d47edebc 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat index 5588edda..732d266c 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat index b3fb6318..c7a44498 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat index 0316a701..0a3cf050 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index b81915b5..ef69624d 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat index 4aec376e..3f0b9058 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat index 50ed3d23..afbe1bc3 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat index 3d73814c..1346eceb 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat index 85e8f934..8d93340d 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat index 96013dc7..32c196a8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat index 106ae52f..bb910223 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat index 6fc3c485..6a4902d8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat index e92b887e..41d14c38 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false