diff --git a/docs/examples/other/FCI2-Si.tex b/docs/examples/other/FCI2-Si.tex index ce76dfc0..f3f90f3c 100644 --- a/docs/examples/other/FCI2-Si.tex +++ b/docs/examples/other/FCI2-Si.tex @@ -157,10 +157,10 @@ &$^3A^{\prime\prime} (\Val; n \ra \pis)$ & 3.47 &3.55 &3.53 &3.53& 3.40 & & &3.49 &3.38 \\ &$^3A^\prime (\Val; \pi \ra \pis)$ & 4.47 &4.81 &4.71 &4.40& 4.38 & & &4.43 &4.67 \\ Pyrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 4.15 &4.37 &4.14 &4.32& 4.10 &4.21 &4.20 &4.14 &4.17 \\ - &$^1A_{u} (\Val; n \ra \pis)$ & 4.98 &4.91 &4.86 &5.23& 5.04 &5.04 &5.06 &4.97 &4.88 \\ + &$^1A_u (\Val; n \ra \pis)$ & 4.98 &4.91 &4.86 &5.23& 5.04 &5.04 &5.06 &4.97 &4.88 \\ &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.02 &5.26 &5.14 &5.15& 4.83 &5.09 &5.06 &5.03 &5.17 \\ &$^1B_{2g} (\Val; n \ra \pis)$ & 5.71 &6.22 &5.86 &6.00& 5.71 &5.84 &5.80 &5.71 &5.87 \\ - &$^1A_{g} (\mathrm{R}; n \ra 3s)$ & 6.65 &6.20 &6.20 &6.83& 6.86 &6.71 &6.74 &6.66 &6.30 \\ + &$^1A_g (\mathrm{R}; n \ra 3s)$ & 6.65 &6.20 &6.20 &6.83& 6.86 &6.71 &6.74 &6.66 &6.30 \\ &$^1B_{1g} (\Val; n \ra \pis)$ & 6.74 &7.31 &6.67 &7.14& 7.33 &6.85 &6.87 &6.73 &6.67 \\ &$^1B_{1u} (\Val; \pi \ra \pis)$ & 6.88 &7.13 &6.89 &6.96& &6.90 &6.88 &6.86 &6.88 \\ &$^1B_{1g} (\mathrm{R}; \pi \ra 3s)$ & 7.21 &7.31 &7.21 &7.26& &7.22 &7.21 &7.20 &7.27 \\ @@ -170,7 +170,7 @@ &$^3B_{3u} (\Val; n \ra \pis)$ & 3.59 &3.84 &3.60 &3.70& 3.48 & & &3.59 &3.62 \\ &$^3B_{1u} (\Val; \pi \ra \pis)$ & 4.35 &4.76 &4.60 &4.19& 3.93 & & &4.39 &4.57 \\ &$^3B_{2u} (\Val; (\pi \ra \pis)$ & 4.39 &4.67 &4.57 &4.40& 4.32 & & &4.40 &4.59 \\ - &$^3A_{u} (\Val; n \ra \pis)$ & 4.93 &4.93 &4.82 &5.16& 4.97 & & &4.93 &4.84 \\ + &$^3A_u (\Val; n \ra \pis)$ & 4.93 &4.93 &4.82 &5.16& 4.97 & & &4.93 &4.84 \\ &$^3B_{2g} (\Val; n \ra \pis)$ & 5.08 &5.41 &5.17 &5.21& 4.89 & & &5.08 & \\ &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.28 &5.59 &5.59 &5.35& 5.21 & & &5.29 & \\ Pyridazine &$^1B_1 (\Val; n \ra \pis)$ & 3.83 &4.12 &3.78 &4.03& 3.76 &3.91 &3.89 &3.83 &3.79 \\ @@ -221,22 +221,22 @@ &$^3A_1 (\Val; \pi \ra \pis)$ & 5.45 &5.70 &5.66 &5.49& 5.12 & & &5.46 &5.62 \\ &$^3B_1 (\mathrm{R}; \pi \ra 3p)$ & 5.91 &6.01 &5.86 &5.97& 6.06 & & &5.92 &5.89 \\ Tetrazine &$^1B_{3u} (\Val; n \ra \pis)$ & 2.47 &2.67 &2.38 &2.64& 2.36 &2.54 &2.52 &2.46 &2.42 \\ - &$^1A_{u} (\Val; n \ra \pis)$ & 3.69 &3.93 &3.53 &3.96& 3.73 &3.77 &3.78 &3.67 &3.58 \\ - &$^1A_{g} (\Val; n,n \ra \pis, \pis)$ & \emph{4.61} & & & & & &6.77 &6.21 & \\ + &$^1A_u (\Val; n \ra \pis)$ & 3.69 &3.93 &3.53 &3.96& 3.73 &3.77 &3.78 &3.67 &3.58 \\ + &$^1A_g (\Val; n,n \ra \pis, \pis)$ & \emph{4.61} & & & & & &6.77 &6.21 & \\ &$^1B_{1g} (\Val; n \ra \pis)$ & 4.93 &5.58 &5.02 &5.26& 4.90 &5.09 &5.03 &4.91 &5.04 \\ &$^1B_{2u} (\Val; \pi \ra \pis)$ & 5.21 &5.40 &5.31 &5.37& 4.92 &5.31 &5.26 &5.23 &5.31 \\ &$^1B_{2g} (\Val; n \ra \pis)$ & 5.45 &6.09 &5.64 &5.84& 5.49 &5.64 &5.57 &5.46 &5.68 \\ - &$^1A_{u} (\Val; n \ra \pis)$ & 5.53 &5.64 &5.56 &5.77& 5.50 &5.63 & &5.52 &5.59 \\ + &$^1A_u (\Val; n \ra \pis)$ & 5.53 &5.64 &5.56 &5.77& 5.50 &5.63 & &5.52 &5.59 \\ &$^1B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{6.15} & & & & & & &7.62 & \\ &$^1B_{2g} (\Val; n \ra \pis)$ & 6.12 &6.08 &6.18 &6.66& &6.34 &6.32 &6.13 &6.21 \\ &$^1B_{1g} (\Val; n \ra \pis)$ & 6.91 &6.39 &6.95 &7.32& &7.04 &7.05 &6.92 &6.97 \\ &$^3B_{3u} (\Val; n \ra \pis)$ & 1.85 &2.13 &1.81 &1.96& 1.70 & & &1.85 &1.85 \\ - &$^3A_{u} (\Val; n \ra \pis)$ & 3.45 &4.00 &3.31 &3.66& 3.47 & & &3.44 &3.35 \\ + &$^3A_u (\Val; n \ra \pis)$ & 3.45 &4.00 &3.31 &3.66& 3.47 & & &3.44 &3.35 \\ &$^3B_{1g} (\Val; n \ra \pis)$ & 4.20 &4.46 &4.27 &4.31& 3.96 & & &4.20 &4.27 \\ &$^3B_{1u} (\Val; \pi \ra \pis)$ & \emph{4.49} &4.96 &4.81 &4.27& 3.90 & & &4.54 &4.80 \\ &$^3B_{2u} (\Val; \pi \ra \pis)$ & 4.52 &4.87 &4.77 &4.53& 4.43 & & &4.52 &4.76 \\ &$^3B_{2g} (\Val; n \ra \pis)$ & 5.04 &5.47 &5.15 &5.23& 4.91 & & &5.05 &5.16 \\ - &$^3A_{u} (\Val; n \ra \pis)$ & 5.11 &5.74 &5.13 &5.28& 5.04 & & &5.11 &5.16 \\ + &$^3A_u (\Val; n \ra \pis)$ & 5.11 &5.74 &5.13 &5.28& 5.04 & & &5.11 &5.16 \\ &$^3B_{3g} (\Val; n,n \ra \pis, \pis)$ & \emph{5.51} & & & & & & &7.35 & \\ &$^3B_{1u} (\Val; \pi \ra \pis)$ & 5.42 &5.74 &5.70 &5.52& 5.43 & & &5.42 &5.67 \\ Thioacetone &$^1A_2 (\Val; n \ra \pis)$ & 2.53 &2.55 &2.63 &2.63& 2.47 &2.55 &2.57 &2.55 &2.47 \\ diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat index e54357bc..b61574f7 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false diff --git a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat index e8944f5e..0295e4c2 100644 --- a/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat index e067611a..8e518b2a 100644 --- a/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3(FC)_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat index 413f12b4..16a3fede 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat index 111efcad..5efd2867 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat index 95a1ceac..12b8f422 100644 --- a/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d).dat b/static/data/abs/benzene_CC3_6-31+G(d).dat index a0996b06..144f01e5 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d).dat +++ b/static/data/abs/benzene_CC3_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat index 929d6ce6..919320e9 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat index 04858808..0f36a8ba 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat index 419cbd54..152c6a8c 100644 --- a/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false diff --git a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat index 7ba3ac73..52e6c752 100644 --- a/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d).dat b/static/data/abs/benzene_CCSDT_6-31+G(d).dat index 233fd9fa..00894d16 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d).dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat index 31ab54d3..fa1656a4 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat index 118bb1fe..a0c779b0 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false diff --git a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat index 7023c704..7a77a9b2 100644 --- a/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false diff --git a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat index 3fb81d8f..da7a2a76 100644 --- a/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CIS(D)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false diff --git a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat index 1b9bb008..06313501 100644 --- a/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_NEVPT2_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false - 1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false - 1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat index cadfdb99..4687330f 100644 --- a/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false diff --git a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat index 538a4499..95925c56 100644 --- a/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_TBE_CBS.dat b/static/data/abs/benzene_TBE_CBS.dat index 6b5319e8..4c1aecf5 100644 --- a/static/data/abs/benzene_TBE_CBS.dat +++ b/static/data/abs/benzene_TBE_CBS.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false - 1 1 A_1 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false - 1 1 A_1 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false - 1 1 A_1 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false - 1 1 A_1 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false + 1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false + 1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false + 1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false + 1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false + 1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false + 1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false + 1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false + 1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false diff --git a/static/data/abs/benzene_exp.dat b/static/data/abs/benzene_exp.dat index 113a08d6..64461b28 100644 --- a/static/data/abs/benzene_exp.dat +++ b/static/data/abs/benzene_exp.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false - 1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.60 _ _ false diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat index 827a55e7..38e74e5a 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat index ef646969..b3f86548 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false diff --git a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat index bac058b5..60a21297 100644 --- a/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat index 4b4affe8..12f7bf83 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat index d5023176..a75e92db 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat index 5b043897..dc33fddf 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat index 07f4cdc9..6e57d96e 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat index d5ac6da7..e9b1ec60 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat index bcfe608d..f13d5de5 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat index b595dc57..e49dfd48 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat index 3fde2bd0..64de1a8f 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat index ea4137cb..b419d19d 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d).dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.49 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.20 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat index 3f81ab7a..e253c3e2 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat index 09c4e9a7..77c2901a 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat index e5d5cdd8..c81b33b7 100644 --- a/static/data/abs/ethylene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDR(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_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.02 _ _ false diff --git a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat index 38bddc88..48e4cd2e 100644 --- a/static/data/abs/ethylene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT-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_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat index 24811bfe..804a988e 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.72 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.29 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat index 71d73975..8c5ecb0b 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat index d3fc1780..9e1089fc 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat index 276e57ac..3629313d 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.30 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.51 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat index 1d15b699..1c08e52a 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat index d9fa12c4..80e85965 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat index 79a048f7..d0d19294 100644 --- a/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false diff --git a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat index 1efe193c..95150a60 100644 --- a/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.95 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.01 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false diff --git a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat index e9260434..ba35615f 100644 --- a/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false diff --git a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat index e989576c..0861e674 100644 --- a/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.42 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.10 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.08 _ _ false diff --git a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat index 951f761a..e2a82855 100644 --- a/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.40 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.07 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 98.4 _ false diff --git a/static/data/abs/ethylene_TBE_CBS.dat b/static/data/abs/ethylene_TBE_CBS.dat index 74a86746..88e31c00 100644 --- a/static/data/abs/ethylene_TBE_CBS.dat +++ b/static/data/abs/ethylene_TBE_CBS.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false - 1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false - 1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false - 1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 95.1 0.078 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.89 95.8 0.346 false + 1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.09 95.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 99.1 _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.28 98.5 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.00 98.4 _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat index c88726de..2efb9e4d 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat index e4bd088c..79ca0d50 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.40 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) $^f$ _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) $^f$ _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) $^f$ _ _ false diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat index 36093e85..e578aba2 100644 --- a/static/data/abs/ethylene_exp.dat +++ b/static/data/abs/ethylene_exp.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false - 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false - 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false + 1 1 A_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.60 _ _ false + 1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 7.80 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat index 0ed7dfd7..fcdc9ae3 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_ADC(2)_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_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.30 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false diff --git a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat index bab1bef5..b2677345 100644 --- a/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 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) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat index 23a9125c..9c10582d 100644 --- a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat index 7149d3dc..6c677461 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat index ed4a93ff..40d72c58 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat index 75b0aaaa..a9c259f7 100644 --- a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat index 226fbd31..cb6227fd 100644 --- a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d).dat b/static/data/abs/pyrazine_CC3_6-31+G(d).dat index 92d37152..97ea5bb5 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat index 96e9b6b5..1a78d773 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat index 955eb57b..a841db70 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat index e38b1e16..00738143 100644 --- a/static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_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_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.31 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat index 002eb5f4..cb10ca7e 100644 --- a/static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT-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_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.35 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat index b200984a..23cf606f 100644 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d).dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.73 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.73 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.55 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.23 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.37 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat index 041d2456..8b5cd48e 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.53 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.53 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat index 864739f3..7603e227 100644 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.65 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false diff --git a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat index f99ef828..796840f3 100644 --- a/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.83 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.44 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.60 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.20 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat index b5a509b6..b3ba264e 100644 --- a/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.37 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_1 2 3 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) 4.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.30 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.19 _ _ false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.85 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat index 79874a69..0e6101fc 100644 --- a/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.77 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false - 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false - 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false - 1 1 A_1 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false - 1 1 A_1 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false - 1 1 A_1 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false - 1 1 A_1 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false - 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.42 _ _ false + 1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.25 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.35 _ _ false diff --git a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat index abf85c1b..d19c1485 100644 --- a/static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_STEOM-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_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false diff --git a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat index a0c536c9..d1eee1f6 100644 --- a/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.98 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.65 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.24 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.44 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.98 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_TBE_CBS.dat b/static/data/abs/pyrazine_TBE_CBS.dat index f6917e2f..30dc8456 100644 --- a/static/data/abs/pyrazine_TBE_CBS.dat +++ b/static/data/abs/pyrazine_TBE_CBS.dat @@ -8,20 +8,20 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false - 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false - 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false - 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false - 1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false - 1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false - 1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false - 1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false - 1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true - 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false - 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false - 1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false - 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false - 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false + 1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false + 1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false + 1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false + 1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false + 1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true + 1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false + 1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false + 1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false diff --git a/static/data/abs/pyrazine_exp.dat b/static/data/abs/pyrazine_exp.dat index 449264d0..ba0799e6 100644 --- a/static/data/abs/pyrazine_exp.dat +++ b/static/data/abs/pyrazine_exp.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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false - 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false - 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false - 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false - 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false - 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false - 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.2 _ _ false - 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 1 B_{3u} (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.8 _ _ false + 1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.5 _ _ false + 1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.4 _ _ true + 1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat index e6814cb4..4264173f 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat @@ -9,18 +9,18 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false diff --git a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat index 32499182..61c749ce 100644 --- a/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat @@ -9,18 +9,18 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.38 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat index 34c24f06..d2b6e891 100644 --- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat index 8828b132..a1f2723b 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat index becb097a..a6db3198 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.68 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat index cc002e80..add467a8 100644 --- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat index 863a123c..5304a6c4 100644 --- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.10 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat index 664fe2af..0bbf3267 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat index bf4092a4..97d94770 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.43 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat index 8b0e7283..74fb69fb 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat index 8005583c..460d4624 100644 --- a/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,10 +9,10 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat index f84d6fee..73da4784 100644 --- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat @@ -9,8 +9,8 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat index 2901c523..b3ffe9c0 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -9,19 +9,19 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.49 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat index 90f872bc..5cf8a9ec 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -9,19 +9,19 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.59 _ _ false 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.44 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat index bcbf6dd4..dc7e071d 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat index af78194d..7393ad62 100644 --- a/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat @@ -9,18 +9,18 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat index 1aaffb15..debc7fa1 100644 --- a/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat @@ -9,18 +9,18 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.67 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.13 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.74 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat index 9ef56f7d..1f52ab00 100644 --- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false - 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ true 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ true 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 3.36 _ _ false 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false - 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 2 3 A_u (n \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ true 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat index a0bcd55c..97779d6c 100644 --- a/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -9,16 +9,16 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.36 _ _ false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat index f5228cf1..863618be 100644 --- a/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.47 89.8 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS.dat b/static/data/abs/tetrazine_TBE_CBS.dat index aa9c2284..ab3b9505 100644 --- a/static/data/abs/tetrazine_TBE_CBS.dat +++ b/static/data/abs/tetrazine_TBE_CBS.dat @@ -9,21 +9,21 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false - 1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false - 1 1 A_1 1 1 A_{g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true + 1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false + 1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true 1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false 1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false 1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false - 1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false + 1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false 1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true 1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false 1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false 1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false - 1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false + 1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false 1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false 1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true 1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false 1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false - 1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false + 1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false 1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true 1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat index 543b800f..90f42fa7 100644 --- a/static/data/abs/tetrazine_exp.dat +++ b/static/data/abs/tetrazine_exp.dat @@ -9,9 +9,9 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false - 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false + 1 1 A_1 1 1 A_u (n \rightarrow \pi^\star) 3.6 _ _ false 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false - 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 2 1 A_u (n \rightarrow \pi^\star) 5.5 _ _ false 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ true 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false - 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.90 _ _ false