diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index 716a11c1..ba4bf68f 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -4,6 +4,7 @@ \initialState[Benzoquinone]{^1A_g} \initialState[Hexatriene]{^1A_g} \initialState[Naphthalene]{^1A_g} + \initialState[Octatetraene]{^1A_g} \initialState[Nitroxyl]{^1A^\prime} \initialState[Thioacrolein]{^1A^\prime} \end{dfbOptions} diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat index 7cdfde86..b6808378 100644 --- a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.49 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ true diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat index 92a7b719..531cff1c 100644 --- a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ true diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat index 5d4430e6..1676b501 100644 --- a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.06 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.42 _ _ true diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat index cdc4e69f..5c7bd0b9 100644 --- a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index 9556bc11..759e8463 100644 --- a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC3_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 91.5 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 63.7 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.0 _ true diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat index b8409554..2bfde448 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ true diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat index 0ac61b34..01b32e4c 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ true diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat index f614b9cc..97ae7f1d 100644 --- a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat index 6de1ee16..c2b353ea 100644 --- a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.31 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ true diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat index d818aac8..147875ec 100644 --- a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.64 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ true diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat index 60fd2a56..f08fefc2 100644 --- a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.59 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 75d1ec2d..3075d8dd 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 083aab47..de86416a 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat index 10e6111f..5dc2c038 100644 --- a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true - 1 1 A_1 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ true + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index b470aff0..6391d396 100644 --- a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_TBE_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_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false - 1 1 A_1 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true - 1 1 A_1 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ true