From a32c93f39d082e19c456109bb093460964cd1043 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 19 Oct 2020 18:52:09 +0200 Subject: [PATCH 1/2] Denis fix --- static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- .../abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat | 6 +++--- static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat | 6 +++--- static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat | 6 +++--- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat | 6 +++--- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_6-31+G(d).dat | 6 +++--- static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat | 6 +++--- static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat | 6 +++--- static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat | 6 +++--- static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_TBE(Full)_CBS.dat | 6 +++--- static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/dinitrogen_exp.dat | 4 ++-- 68 files changed, 139 insertions(+), 139 deletions(-) diff --git a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat index 8cd6a120..6b337b07 100644 --- a/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false diff --git a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat index 9d350545..45d991c1 100644 --- a/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat index 84ee8896..2e0c08fb 100644 --- a/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1a231a12..3005c448 100644 --- a/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.79 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ac721991..252b300b 100644 --- a/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.94 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.71 _ _ false diff --git a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat index 0fa457ae..6bc1a110 100644 --- a/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.69 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat index 84a18708..5378a8f0 100644 --- a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.47 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat index 92ea9282..13764732 100644 --- a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.24 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.24 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.38 _ _ false diff --git a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat index 0e460ea4..bc70e5f9 100644 --- a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.00 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false diff --git a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat index 84bda873..a2cbafdc 100644 --- a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.45 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat index 61b6afae..52fa047b 100644 --- a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.31 90.9 _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat index 71dfffbe..7b1861cb 100644 --- a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.32 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat index 141adfd9..68c8f7f2 100644 --- a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false diff --git a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat index 6cba8be6..2b2b3aab 100644 --- a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.33 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat index 20326e78..0c9d8b14 100644 --- a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false diff --git a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat index ddc1fddc..2d477797 100644 --- a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.74 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat index 4664ddf7..77f2ff0a 100644 --- a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.52 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 0425acbc..62dfa513 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.39 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8918e94b..08019d40 100644 --- a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.58 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false diff --git a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat index 68fd0b7c..fc30d224 100644 --- a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.56 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false diff --git a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 0754b131..a0cb80c7 100644 --- a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) 7.01 _ _ true 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat index 0c3a8759..3a97b173 100644 --- a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.09 92.5 0.002 false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\sigma \rightarrow \pi^\star) _ 90.9 _ false 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat index d56fd3a1..57a76885 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index 61550f2a..acbe24db 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.00 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat index aef3b4d6..78f02777 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat index d371e540..776444f2 100644 --- a/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2.5)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.79 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.08 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.70 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.70 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.98 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.80 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat index 73e3f2ac..e823dc4c 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index c313c3e5..9830cc39 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.98 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat index 401c1d84..14ba9e92 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat index 49e03b85..4630a629 100644 --- a/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.96 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index 5223e6e5..b4f8a3cd 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.77 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.08 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.06 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index 9675c8b0..f93bef89 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.91 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.10 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.40 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index d577ed8d..1090d14a 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.31 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.92 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.30 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index ebe275f7..19429789 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index e2d912fa..0c9d05a0 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.28 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.90 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.31 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat index ede2ce06..da8efd60 100644 --- a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.46 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.29 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.85 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.85 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.10 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat index 99a62f9a..af89582a 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat index bf6fcd6c..812775f1 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.90 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat index 2735a3f9..7532f705 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat index d40c0a04..b0c63048 100644 --- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.22 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat index ca1a66a5..8e6947e6 100644 --- a/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_d-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat index c85fab9f..cdcd0150 100644 --- a/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3_t-aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.89 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.94 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.34 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat index 6fdd7f52..44ccd8a4 100644 --- a/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCCSDT-3_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat index 9b08cfdc..1920c043 100644 --- a/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD(2)_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.11 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.38 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.49 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.83 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.83 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.23 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.13 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat index a5a0679d..0b916feb 100644 --- a/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,10 +8,10 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.36 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.52 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat index c2a64c06..a5a2cf7c 100644 --- a/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT-3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.35 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.06 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.27 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.16 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat index 2d5ab17a..a0b5787c 100644 --- a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat index 9185a4ab..a6308d22 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.28 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.48 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.79 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.79 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.08 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat index 4e228175..2f40f8d9 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.13 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat index a321dbfd..aacbd9ad 100644 --- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.09 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.42 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.02 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat index cce60c05..3c0ffa50 100644 --- a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat +++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.10 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.26 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.32 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.51 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.99 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat index 64218e4a..33df116f 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.20 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.17 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.59 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat index cf415b16..19f754be 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -13,7 +13,7 @@ 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat index 752f8dab..3d599dd8 100644 --- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.89 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.00 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.14 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat index e1de74fc..43b92d1c 100644 --- a/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.41 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.00 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.44 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.15 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.26 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.67 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.67 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.66 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.09 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.91 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat index 021d6f1c..0f6bec19 100644 --- a/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.66 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.66 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.85 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.67 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.75 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.52 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.52 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false diff --git a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat index dfc14512..28a51d87 100644 --- a/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.33 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.99 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.99 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat index 14845831..4ee79932 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVDZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.56 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat index 6ca4da6a..5a74fd3c 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVQZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.1 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.7 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false diff --git a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat index 15d6ce68..4f227666 100644 --- a/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_FCI_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false diff --git a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat index 371dcaa7..e405e3ac 100644 --- a/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SCS-CC2_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.75 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.06 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.37 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.12 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.97 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.97 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.73 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.33 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.35 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7bf0781d..60ecc55e 100644 --- a/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.50 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.15 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.45 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.45 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.25 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.82 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.82 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.28 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.24 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 5bceb079..f4509d39 100644 --- a/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.24 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.63 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.33 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.64 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.64 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.41 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 14.03 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.03 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.43 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false diff --git a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat index 352abb5a..b8bf5879 100644 --- a/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_SOS-CC2_aug-cc-pVTZ.dat @@ -12,9 +12,9 @@ 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.69 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R};\pi \rightarrow 3p) 13.16 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.47 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.47 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R};\pi \rightarrow 3p) 13.23 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.98 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.98 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.49 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.40 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false diff --git a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat index 8ecf30cc..d77f1d18 100644 --- a/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.37 _ _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.37 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.09 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.56 _ _ false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.13 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.43 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.43 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.22 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.73 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.73 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.16 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.94 _ _ false diff --git a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat index 4b9050e1..585eed78 100644 --- a/static/data/abs/dinitrogen_TBE(Full)_CBS.dat +++ b/static/data/abs/dinitrogen_TBE(Full)_CBS.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 92.6 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.91 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.31 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.30 92.2 _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.73 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.73 82.9 0.458 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.95 92.8 0.296 false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.27 87.4 0.000 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.27 87.4 0.000 false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.74 99.3 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.03 98.4 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.88 99.3 _ false diff --git a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat index 57651447..2aaee883 100644 --- a/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_TBE_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false + 1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 92.6 _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 97.2 _ false 1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 95.9 0.000 false 1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star) 12.98 92.2 _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.03 82.9 0.458 false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.03 82.9 0.458 false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star) 13.09 92.8 0.296 false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.46 87.4 0.000 false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.46 87.4 0.000 false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.70 99.3 _ false 1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.01 98.4 _ false 1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 99.3 _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index 251985a2..ffc87509 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -11,9 +11,9 @@ 1 1 \Sigma_g 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false 1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false - 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 12.78 _ _ false + 1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false 1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false - 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R};\pi \rightarrow 3p) 13.10 _ _ false + 1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.10 _ _ false 1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false 1 1 \Sigma_g 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false 1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false From 2aebccc215766177b1fcaf73d76c82ff5d42e0af Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 20 Oct 2020 17:40:41 +0200 Subject: [PATCH 2/2] New \sigma \rightarrow \pi^\star fix --- static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/ccl2_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/ccl2_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_TBE(Full)_CBS.dat | 2 +- static/data/abs/cclf_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/cf2_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/cf2_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/cf2_FCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/cf2_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/cf2_TBE_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_TBE(Full)_CBS.dat | 2 +- static/data/abs/hccl_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_TBE(Full)_CBS.dat | 2 +- static/data/abs/hcf_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pV5Z.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE(Full)_CBS.dat | 2 +- static/data/abs/hsif_TBE_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_TBE(Full)_CBS.dat | 4 ++-- static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat | 4 ++-- 239 files changed, 335 insertions(+), 335 deletions(-) diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index 206f7493..830bcb77 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.46 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.46 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.12 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.98 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.98 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.05 _ _ false diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index c65d4f45..dbeb49c7 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.95 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index 4ad9f967..7bf30ebb 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.41 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.41 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.76 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.91 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.62 _ _ false diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index baa85e45..43dc3f82 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 26da177c..8f191ad4 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index e2981ef6..346c3bd1 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index 40af2878..f7f331d0 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index 96210a88..a5c891b6 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.10 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.10 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat index c7c58802..6ec47f38 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pV5Z.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index 572c16a0..98021d63 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.34 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat index 662bfd8c..a027a653 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVQZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.60 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.21 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.21 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.30 _ _ false diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index d7ae031b..9df13463 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ 0.002 false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ 0.002 false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.35 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.20 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.20 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.28 _ _ false diff --git a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat index efff80ee..57860ddc 100644 --- a/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat index 081bfdff..5750c950 100644 --- a/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.36 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.84 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.17 _ _ false diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index d0d6bf75..9ae6d325 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.37 _ _ false diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index 489a9606..d0413734 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index 65b1094f..9780b7aa 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.47 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.42 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index 9b086840..9029bb0e 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.44 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.38 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index 3ac6821d..b763a191 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.39 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 _ _ false diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index 58f63976..9ff3b61d 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.60 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.60 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.19 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.26 _ _ false diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index f1efa95f..8e7c961a 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.57 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.11 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.45 _ _ false diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index b8c8f5ea..c1885d2a 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.20 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.09 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.24 _ _ false diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index eb36a181..ceee1004 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.36 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.36 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.27 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 0.84 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 0.84 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.17 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index fb0d5f3b..7ee6bb11 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.68 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.68 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.36 _ _ false diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat index 44c534c1..f1353600 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index ce10df9b..d2b5e115 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false diff --git a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat index 85445aa2..b52d3107 100644 --- a/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.46 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 37d765ac..2f885173 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 8cab9423..d3973d24 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.16 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 954fdbc4..b1db0d63 100644 --- a/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.06 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.29 _ _ false diff --git a/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index cab15d05..da9fe1f5 100644 --- a/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.58 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.50 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.16 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.16 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.48 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 68dbd813..da3cc3d0 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false diff --git a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat index 49804f05..668af99b 100644 --- a/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.67 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.67 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.61 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.27 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.27 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.59 _ _ false diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index 360bc8b8..3562e21a 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.35 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.33 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.23 _ _ false diff --git a/static/data/abs/ccl2_TBE(Full)_CBS.dat b/static/data/abs/ccl2_TBE(Full)_CBS.dat index c4066a17..a28c4708 100644 --- a/static/data/abs/ccl2_TBE(Full)_CBS.dat +++ b/static/data/abs/ccl2_TBE(Full)_CBS.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.57 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.41 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.23 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.32 _ _ false diff --git a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat index 28df4700..11a95647 100644 --- a/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.59 93.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.59 93.7 _ false 1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.40 88.3 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 1.22 98.6 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.22 98.6 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow 3p) 4.31 96.1 _ false diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 6fd5b884..778dbf44 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.44 _ _ false diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index f64725e0..a0fc6e8f 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.40 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.40 _ _ false diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index 236d8882..64a23b73 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.35 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.35 _ _ false diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 1c753eaf..19577705 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index 34a41d68..d2a53ee1 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 40a759b4..75ff7430 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.53 _ _ false diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index e0dd98ad..3107a6a6 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat index bd6b6b96..d9b6a283 100644 --- a/static/data/abs/cclf_CC3_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat index c392dc62..82d27bbe 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat index ae201833..f5fc20b8 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat index 14c3af1f..fdfbe2b5 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat index ade12ead..2a3f0e61 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ 0.007 false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ 0.007 false diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index 8bddb971..78b157d6 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index d3585c8c..48a7d5b6 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat index 6568b1a6..d5e809ab 100644 --- a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat index b05bb32c..fc918146 100644 --- a/static/data/abs/cclf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.66 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat index 3d151cea..69189e4d 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.62 _ _ false diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index 5418d79a..a3d1fdc0 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index 366d0a7a..3e7933a5 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index 0bff75a1..36ff93e6 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.56 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 64115a49..c3c427bd 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.34 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat index e6f5c5d3..dcab5165 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.62 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.62 _ _ false diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat index d913364b..0c2c82a8 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index e82ed06b..9d2be359 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.61 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.61 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index dd402a30..4510f354 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index ceb14539..24f129d5 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index afddd618..0698c512 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.63 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.63 _ _ false diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index 34f931a6..62afa076 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.39 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.39 _ _ false diff --git a/static/data/abs/cclf_TBE(Full)_CBS.dat b/static/data/abs/cclf_TBE(Full)_CBS.dat index ea36da5d..29889c02 100644 --- a/static/data/abs/cclf_TBE(Full)_CBS.dat +++ b/static/data/abs/cclf_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.54 _ _ false diff --git a/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat index a7c4c50f..fec24df2 100644 --- a/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 3.55 93.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime}(\mathrm{V};\sigma \rightarrow \pi^\star) 3.55 93.9 _ false diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index 2b8bea83..5751bbd1 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.54 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index 555b1662..a7be58ac 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 333f3db6..4204b9d1 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index 1dbca8c5..9459e897 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index a03e15dc..f4a69610 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index fec747d5..4a67a899 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat index c9b99fcb..28897b62 100644 --- a/static/data/abs/cf2_CC3_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat index 1a78a540..14e3bf4a 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat index 31255611..584dc301 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.12 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat index 3e15684b..8ec823ce 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat index 333aba02..dca2deb7 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ 0.034 false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.76 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.76 _ _ false diff --git a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat index f55282de..d2e682ca 100644 --- a/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat index d30ff1f7..1c76200d 100644 --- a/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index 14e3dbde..4c3babf6 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index 0949b409..88fb0dfc 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat index 8549e88e..5a3e2d86 100644 --- a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat index aeb112d3..1fff6ee9 100644 --- a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat index f0da737b..957c3210 100644 --- a/static/data/abs/cf2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.18 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat index 88056468..0108bbf3 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.11 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.70 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.70 _ _ false diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat index ca767882..26b02bc2 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.75 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.75 _ _ false diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index 49cbc3ed..e1aefc68 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.69 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.69 _ _ false diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 5b9f82f7..a9415ca7 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.06 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.63 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.63 _ _ false diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index ea0de476..8884f956 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat index f90e3b7b..ae99dd01 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.12 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.71 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat index 75461cf9..6f599434 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index afd3a53b..fa37a0d5 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.79 _ _ false diff --git a/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat index b30c4f89..566bd41f 100644 --- a/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.13 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.79 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.79 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 57061b89..e99251ba 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 9ec668d4..e6afadf8 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f91a3cc0..1adbc359 100644 --- a/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.64 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.64 _ _ false diff --git a/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f05540b1..fe4461e5 100644 --- a/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.05 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.74 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.74 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index acdf4157..a57cc886 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat index 0fb090fa..1b1b494a 100644 --- a/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.15 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.84 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index cf89afba..703efdce 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.61 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.61 _ _ false diff --git a/static/data/abs/cf2_TBE(Full)_CBS.dat b/static/data/abs/cf2_TBE(Full)_CBS.dat index 25f5f158..71685817 100644 --- a/static/data/abs/cf2_TBE(Full)_CBS.dat +++ b/static/data/abs/cf2_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.07 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat index 323f49cb..625747f6 100644 --- a/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 5.09 94.7 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.77 99.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 5.09 94.7 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.77 99.1 _ false diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index 5a8574cf..315a33aa 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.84 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 1c1dcc8a..c6fd485b 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.83 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index a3353d9a..4968f90e 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.81 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index 4260e93d..bad6b9ca 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.91 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.91 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index 86bfa157..0b2e91da 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.94 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.94 _ _ false diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 76c31d93..26b5a7ae 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index 0d74d49d..1323dd57 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat index ebd83857..9afd873e 100644 --- a/static/data/abs/hccl_CC3_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat index ebf37452..4e9e68c5 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat index 2726397a..ff3589ca 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat index 4836c6bd..2fe049c6 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.96 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat index fafc4dae..2b54f211 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ 0.003 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ 0.003 false diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index fc552bbe..a7a300b5 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 73585406..94ca64d2 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat index 9ac92979..f7fd56cc 100644 --- a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat index c8f34f0c..1576cf0b 100644 --- a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.05 _ _ false diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat index 340a0bb1..1208dd36 100644 --- a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat index bbad622a..f9882288 100644 --- a/static/data/abs/hccl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.04 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat index c5b09dac..a5b059f9 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.02 _ _ false diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat index f83a0e81..32201226 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index 929ce786..f4e23593 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.99 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.99 _ _ false diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index 5f624673..320a35b6 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.95 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index bf4a2176..1f8cf477 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.65 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.65 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat index afcc0ba1..99c6ffbf 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.04 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.04 _ _ false diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat index 3649850a..5f6cb6ca 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c96a4ea3..5b1b1b2f 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d6862140..b1da031f 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.88 _ _ false diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 034ca556..2b11df94 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.01 _ _ false diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 4504742e..74c66156 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index 1d4d94ff..361f1637 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.80 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.80 _ _ false diff --git a/static/data/abs/hccl_TBE(Full)_CBS.dat b/static/data/abs/hccl_TBE(Full)_CBS.dat index adea475f..e1b66da4 100644 --- a/static/data/abs/hccl_TBE(Full)_CBS.dat +++ b/static/data/abs/hccl_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.97 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat index 377db198..b2bac77c 100644 --- a/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 1.98 94.5 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 1.98 94.5 _ false diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 9ffdcbc1..d275f273 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.34 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.34 _ _ false diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index d792675f..5857e2b2 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.32 _ _ false diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index 16a2b8c5..4ab85fcd 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.30 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.30 _ _ false diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index 2ed7ef3e..55e83203 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.44 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index 23571b99..9bb3bd37 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 2064755f..ab3d001e 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.47 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat index 33ebbce8..7f785a19 100644 --- a/static/data/abs/hcf_CC3_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat index 2adb5a18..75f90e5e 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat index a7a18ff4..77c62cd9 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat index 3ddb5255..a19b7ea8 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat index 24190e70..853ede1e 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ 0.006 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ 0.006 false diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index 5a8316d0..6ff58aad 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.48 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index 09b0088a..ee6e59eb 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.50 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat index 96ddb08e..839426c8 100644 --- a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat index 8851c0f8..faa11824 100644 --- a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat index 5057e234..1305ec92 100644 --- a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat index 88779e98..2c1f16da 100644 --- a/static/data/abs/hcf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.57 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat index 8af180a7..8dea53b6 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat index 3e9a7f2b..5077de8a 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index 584b5b5c..f650b37d 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index 0313a72d..f76690e6 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index 3229c181..2e431b57 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.19 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat index f4f8f516..b8ce8c34 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.54 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat index 626f7007..88934964 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index f3493aba..7be18c47 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.53 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.53 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 1f4764fb..b8ee7dd2 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.38 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.38 _ _ false diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index e0dc732a..0c11b178 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.51 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 06ff3599..c74c1f22 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.58 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.58 _ _ false diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index 95b3b78e..d956beb8 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.32 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.32 _ _ false diff --git a/static/data/abs/hcf_TBE(Full)_CBS.dat b/static/data/abs/hcf_TBE(Full)_CBS.dat index 262f1a73..d3ceffca 100644 --- a/static/data/abs/hcf_TBE(Full)_CBS.dat +++ b/static/data/abs/hcf_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat index fa4f22a1..029ce620 100644 --- a/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} _ 2.49 95.4 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 95.4 _ false diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index 5793b09c..b8401dfa 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.11 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.11 _ _ false diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index 41be53c1..ab4f48c7 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.00 _ _ false diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index 270a6c00..5edafa45 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.88 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.88 _ _ false diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 1ead32d3..2ed2b35e 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.14 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 5aee5d6b..f0ac043f 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index 46261778..61b347dc 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index fd5faece..3c0ed1ba 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index debe9538..850cb30c 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.09 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.09 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat index 6cb40475..493590cb 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index 4b61e615..766545c5 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat index df05a72f..43e1bfe7 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index 0a383b55..2a8f330a 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ 0.024 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ 0.024 false diff --git a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat index 343eb5d9..4c2e5363 100644 --- a/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat index c015a7b9..26fc9be3 100644 --- a/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index 927e3650..e5ed8115 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index 5a28b860..180651eb 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index 133b6d3f..16718511 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index 591683bb..988ccadc 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index c000b43f..abe6152b 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index bcad9b2f..a92d350b 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.08 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.08 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index f9afdf42..7438fa87 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.07 _ _ false diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index e962c31f..2ba414af 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index e16a1224..983d2cc4 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index 58818462..c4cfa928 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.16 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.16 _ _ false diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index 49f79894..223d634d 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 2.78 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 2.78 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index 60b6ffc0..f2ff623e 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.06 _ _ false diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 26e933e2..e2edf302 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 0be90be5..b581ab87 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.21 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.21 _ _ false diff --git a/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat index 26ff7b3d..320b5346 100644 --- a/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.21 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.21 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index a0d9217b..1cf51baa 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 389ee323..97c395e0 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ccd4928f..c53037ba 100644 --- a/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c830eeba..95ca5aa4 100644 --- a/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.22 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.22 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index a6ba003b..8a1bc908 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat index 911327f7..3045e8e2 100644 --- a/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index 0af61132..d1135b31 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.02 _ _ false diff --git a/static/data/abs/hsif_TBE(Full)_CBS.dat b/static/data/abs/hsif_TBE(Full)_CBS.dat index f02cd820..f071663d 100644 --- a/static/data/abs/hsif_TBE(Full)_CBS.dat +++ b/static/data/abs/hsif_TBE(Full)_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 _ _ false diff --git a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat index 35b6f027..c7d404e8 100644 --- a/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow 3p) 3.05 93.1 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\sigma \rightarrow \pi^\star) 3.05 93.1 _ false diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index 5ad45584..9987844b 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.95 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.35 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.35 _ _ false diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index 8c8eaa32..12fed73f 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.86 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.33 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.33 _ _ false diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index 69e0156b..1d410988 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.76 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.31 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.31 _ _ false diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index c849ba8c..b8138757 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.99 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index be238910..7333ceb6 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.90 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index f1f081b6..9dd712f5 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index 3d988326..3dfd875a 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat index 536d64fb..784159e2 100644 --- a/static/data/abs/sicl2_CC3_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat index b9f92e95..4f6424f5 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pV5Z.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.92 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat index 072af6aa..7e4d4945 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat index b1b1a83e..9d0e20b4 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVQZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index d994e23f..64a2a0a3 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.90 _ 0.031 false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.90 _ 0.031 false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat index bf19c2fd..78995c13 100644 --- a/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat index c4065f80..6a853b4c 100644 --- a/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.70 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.18 _ _ false diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index e607faa3..e3d18c9b 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index a0fc6623..bcfd3029 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 _ _ false diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat index 356447ea..8a158379 100644 --- a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.40 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat index b4172a3c..1b592d98 100644 --- a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.94 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.39 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat index 8af57da6..ce7e4a0c 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.92 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index 0d962cee..4066af0f 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index 7503266b..97637528 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.96 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.45 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index 74d579ea..e4ff0319 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.99 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.40 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.40 _ _ false diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index 83a6023f..6d79c03c 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.70 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.18 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat index 7274efa0..4ce64742 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.95 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.47 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.47 _ _ false diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat index 14210db4..d1fa743a 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.88 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.49 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.49 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a2a10c58..2f95a9e2 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat index 0eb5968a..0d7df5d1 100644 --- a/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.02 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d6ed98a2..be5d6e63 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 02de98c6..8f55bfda 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index c8e58756..62e59b34 100644 --- a/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.89 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.44 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.44 _ _ false diff --git a/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8de2cfed..f9b8ef48 100644 --- a/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.51 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.51 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8d72e342..5e2b6f62 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat index 57f69b6b..01bc07d5 100644 --- a/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 4.04 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.52 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.52 _ _ false diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index 5a20f0bd..547444a1 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.80 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.80 _ _ false diff --git a/static/data/abs/sicl2_TBE(Full)_CBS.dat b/static/data/abs/sicl2_TBE(Full)_CBS.dat index 78471bd4..fc0afccf 100644 --- a/static/data/abs/sicl2_TBE(Full)_CBS.dat +++ b/static/data/abs/sicl2_TBE(Full)_CBS.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.93 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.50 _ _ false diff --git a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat index 29704b82..09372ac0 100644 --- a/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe ####################### ####################### ######################################## ############# ####### ##################### ############# # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow 3p) 3.91 92.1 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 2.48 98.7 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 3.91 92.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.48 98.7 _ false