diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index e54357bc..b61574f7 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index e8944f5e..0295e4c2 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat index e067611a..8e518b2a 100644 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat index 413f12b4..16a3fede 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat index 111efcad..5efd2867 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat index 95a1ceac..12b8f422 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d).dat b/static/data/abs/benzene_CC3_6-31+G(d).dat index a0996b06..144f01e5 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat index 929d6ce6..919320e9 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 04858808..0f36a8ba 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 419cbd54..152c6a8c 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index 7ba3ac73..52e6c752 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d).dat b/static/data/abs/benzene_CCSDT_6-31+G(d).dat index 233fd9fa..00894d16 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat index 31ab54d3..fa1656a4 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat index 118bb1fe..a0c779b0 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 7023c704..7a77a9b2 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index 3fb81d8f..da7a2a76 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat index 1b9bb008..06313501 100644 --- a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index cadfdb99..4687330f 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat index 538a4499..95925c56 100644 --- a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_TBE_CBS.dat b/static/data/abs/benzene_TBE_CBS.dat index 6b5319e8..4c1aecf5 100644 --- a/static/data/abs/benzene_TBE_CBS.dat +++ b/static/data/abs/benzene_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_exp.dat b/static/data/abs/benzene_exp.dat index 113a08d6..64461b28 100644 --- a/static/data/abs/benzene_exp.dat +++ b/static/data/abs/benzene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false