diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 2ff98743..2c0e9309 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 8b022b41..574df746 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,21 +8,21 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 5df5a187..aa2aadd3 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,21 +8,21 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 7ff7bbde..00c7607e 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 095e075c..aa7ddf38 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index bcc6d3ad..acb006cf 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 829ea999..d34cd9b1 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index ab16785a..371ac82e 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 2d38c6cf..9a4583d2 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 4907b8c6..db3e877c 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 32380691..5edd8c6b 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 3c6b6ed1..22f7499e 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index 6dbab65c..600d7598 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 2bd55c88..27fc3040 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 1df2faa1..04770311 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index bc78b9f7..41ed584b 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 210cb1ec..346af2da 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index 754e17dd..cdc190c9 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 2783a873..057d1d87 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index a5525bc4..5d130ccb 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index 138c6537..e6133aac 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index bc3245f5..33dec494 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 7ddceacf..3fed6a28 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 9f4b3f17..6db96566 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 27e9ec22..5fe8903b 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index b001e4b3..07f3fc52 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-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_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index b24fcd04..a007b937 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index e37256ac..aa71ed7c 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index ba7ab037..a1bcf032 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 1937f145..6c9006a7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 76b6f9c4..5f4131ba 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 3ab0d35f..160a8147 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 249a0c86..c7a7e33b 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index e094bcda..f36852ae 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 1297d425..7502b365 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index dc27a5a1..8a83e453 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 70415dcd..fcf1d339 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 2d522713..892f980c 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 1c416c76..16582b43 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index be467dbf..ca906063 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 90abcc7c..1c7c394a 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 3a2e9796..c3d09531 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 6f0d0692..3812dacc 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 08641213..28072026 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index 454de3b0..dc288e56 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(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^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 08dbf38b..93b4ae8e 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index f657d3dd..6c945199 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_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^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 2792245c..34c350bb 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index 0a4ac36a..b895e421 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index f33b4410..e34223da 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 5d3588d5..89f4f458 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 8182b233..3056a6a6 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index d2316322..c84c8fc0 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index dd5f87f2..ec5f5c1d 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a78a35d4..2e6efbbc 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index a07981ae..a8f10b63 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 4398fcb8..4eb6de38 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat index 624ee756..6c9db60c 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_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^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index f914990c..e09a3ba5 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index 39a5df77..385aa7d7 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index 19278f66..f6de31c5 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index b446763d..f7674015 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index f63c8aad..2aa76b57 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 2530e9ab..19d6f6e4 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 13515336..c4c0de93 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index 0f9ad6b2..cacbbc73 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index 25ef60bc..c25794c7 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index 9066306d..8869f3c9 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index 547f9649..48625fe7 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index ab866815..feeb1405 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c55a038c..446dcbe3 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index 624e38b1..a88c0152 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 27310def..39968f6e 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat index 5ae3c125..ad044f9f 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false