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Fix triazine data for QUEST#3 ADC

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This commit is contained in:
Mickaël Véril 2020-08-25 18:01:47 +02:00
parent 7a53a8a151
commit 019e590c14
5 changed files with 55 additions and 55 deletions
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2
docs/examples/other/ADC-SI.tex
View File

@ -57,7 +57,7 @@
\initialState[Pyrazine]{^1A_g}
\initialState[Tetrazine]{^1A_g}
\initialState[Thiopropynal]{^1A^\prime}
\initialState[Triazine]{^1A^\prime}
\initialState[Triazine]{^1A_1^\prime}
\end{dfbOptions}
\begin{tabular}{p{3.5cm}p{3.3cm}c|cccc}

26
static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false
1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false
1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false
1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false

26
static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat
View File

@ -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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false
1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false
1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.68 _ _ false
1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.88 _ _ false
1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false
1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.83 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.78 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.68 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.88 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.35 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.97 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.27 _ _ false

28
static/data/abs/triazine_CC2_aug-cc-pVTZ_addon.dat
View File

@ -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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false
1 1 A^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false
1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false

28
static/data/abs/triazine_CC3_aug-cc-pVTZ_addon.dat
View File

@ -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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false
1 1 A^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false