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Simplify A_g A_u B_g and B_u

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Mickaël Véril 2020-06-20 13:37:53 +02:00
parent 316ff217c2
commit 0229201240
45 changed files with 164 additions and 164 deletions
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16
docs/examples/other/FCI2-Si.tex
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@ -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 \\

6
static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ.dat
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@ -9,14 +9,14 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false

6
static/data/abs/pyrazine_CC2_aug-cc-pVTZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat
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@ -9,9 +9,9 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -19,6 +19,6 @@
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 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

6
static/data/abs/pyrazine_CC3_6-31+G(d).dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3_aug-cc-pVDZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CC3_aug-cc-pVTZ.dat
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@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

4
static/data/abs/pyrazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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

4
static/data/abs/pyrazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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

6
static/data/abs/pyrazine_CCSDT_6-31+G(d).dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

4
static/data/abs/pyrazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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

6
static/data/abs/pyrazine_CCSD_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -9,15 +9,15 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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 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

6
static/data/abs/pyrazine_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

6
static/data/abs/pyrazine_TBE_CBS.dat
View File

@ -9,10 +9,10 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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 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 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
@ -22,6 +22,6 @@
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 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

2
static/data/abs/pyrazine_exp.dat
View File

@ -15,5 +15,5 @@
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 A_u (n \rightarrow \pi^\star) 4.2 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 4.49 _ _ false

8
static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ.dat
View File

@ -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

8
static/data/abs/tetrazine_CC2_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
View File

@ -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

10
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3_6-31+G(d).dat
View File

@ -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

10
static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
View File

@ -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

4
static/data/abs/tetrazine_CCSDR(3)_aug-cc-pVTZ.dat
View File

@ -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

4
static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
View File

@ -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

10
static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
View File

@ -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

6
static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
View File

@ -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

8
static/data/abs/tetrazine_CCSD_aug-cc-pVTZ.dat
View File

@ -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

8
static/data/abs/tetrazine_CIS(D)_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
View File

@ -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

8
static/data/abs/tetrazine_STEOM-CCSD_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_TBE(FC)_aug-cc-pVTZ.dat
View File

@ -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

10
static/data/abs/tetrazine_TBE_CBS.dat
View File

@ -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

6
static/data/abs/tetrazine_exp.dat
View File

@ -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