mirror of
https://github.com/LCPQ/QUESTDB_website.git
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Fix some bugs and change { bracket to ( to fix a bug
This commit is contained in:
parent
eac1f6ba3f
commit
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false
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@ -1,15 +0,0 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 96.5 _ false
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 93.3 _ false
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.2 _ false
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 99.0 _ false
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 7.1 98.8 _ false
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@ -1,15 +0,0 @@
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3s} 6.66 93.5 0.086 false
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1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.66 93.7 0.006 false
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1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.66 94.0 0.003 false
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.66 93.6 0.008 false
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1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.66 98.2 _ false
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@ -1,15 +0,0 @@
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3s} 6.59 93.5 0.086 false
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1 1 A_1 1 1 E {\mathrm{R};n \rightarrow 3p} 6.59 93.7 0.006 false
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1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 6.59 94.0 0.003 false
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4s} 6.59 93.6 0.008 false
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1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 3s} 6.59 98.2 _ false
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@ -1,21 +0,0 @@
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 93.1 0.084 false
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1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 93.3 _ false
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1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 91.8 _ false
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1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.48 91.5 0.003 false
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1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.48 92.9 0.2 false
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1 1 A_1 1 1 \Pi {\mathrm{R}} 8.48 92.4 0.053 false
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1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.48 98.7 _ false
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1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.7 _ false
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1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 98.4 _ false
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1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.48 97.5 _ false
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1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.48 98.0 _ false
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@ -1,21 +0,0 @@
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# Molecule : Carbon monoxyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 93.1 0.084 false
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1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 93.3 _ false
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1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 91.8 _ false
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1 1 A_1 1 1 \Sigma^+ {\mathrm{R}} 8.49 91.5 0.003 false
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1 1 A_1 2 1 \Sigma^+ {\mathrm{R}} 8.49 92.9 0.2 false
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1 1 A_1 1 1 \Pi {\mathrm{R}} 8.49 92.4 0.053 false
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1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pi^\star} 8.49 98.7 _ false
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1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.7 _ false
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1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 98.4 _ false
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1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pi^\star} 8.49 97.5 _ false
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1 1 A_1 1 3 \Sigma^+ {\mathrm{R}} 8.49 98.0 _ false
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@ -1,17 +0,0 @@
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 90.1 _ false
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1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 93.8 0.002 false
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 91.4 0.21 false
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1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 97.7 _ false
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.13 98.6 _ false
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1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.13 98.0 _ false
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1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.13 98.5 _ false
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# Molecule : Diazomethane
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 90.1 _ false
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1 1 A_1 1 1 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 93.8 0.002 false
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 91.4 0.21 false
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1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 97.7 _ false
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.14 98.6 _ false
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1 1 A_1 1 3 B_1 {\mathrm{R};\pi \rightarrow 3s} 3.14 98.0 _ false
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1 1 A_1 1 3 A_1 {\mathrm{R};\pi \rightarrow 3p} 3.14 98.5 _ false
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 92.6 _ false
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 97.2 _ false
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 95.9 0.0 false
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1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.33 92.2 _ false
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1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.33 82.9 0.229 false
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1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.33 92.8 0.296 false
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1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.33 87.4 0.0 false
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false
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1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.33 98.4 _ false
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 99.3 _ false
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.33 98.8 _ false
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# Molecule : Dinitrogen
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 92.6 _ false
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 97.2 _ false
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 95.9 0.0 false
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1 1 A_1 1 1 \Sigma_g^+ {\mathrm{R}} 9.34 92.2 _ false
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1 1 A_1 1 1 \Pi_u {\mathrm{R}} 9.34 82.9 0.229 false
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1 1 A_1 1 1 \Sigma_u^+ {\mathrm{R}} 9.34 92.8 0.296 false
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1 1 A_1 2 1 \Pi_u {\mathrm{R}} 9.34 87.4 0.0 false
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false
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1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pi^\star} 9.34 98.4 _ false
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 99.3 _ false
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pi^\star} 9.34 98.8 _ false
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@ -1,16 +0,0 @@
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 95.1 0.078 false
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1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 95.8 0.346 false
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1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 95.3 _ false
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1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.44 99.1 _ false
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1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.44 98.5 _ false
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1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.44 98.4 _ false
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 95.1 0.078 false
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1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 95.8 0.346 false
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1 1 A_1 1 1 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 95.3 _ false
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1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pi^\star} 7.4 99.1 _ false
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1 1 A_1 1 3 B_{3u} {\mathrm{R};\pi \rightarrow 3s} 7.4 98.5 _ false
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1 1 A_1 1 3 B_{1g} {\mathrm{R};\pi \rightarrow 3p} 7.4 98.4 _ false
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@ -1,23 +0,0 @@
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{V}; n \rightarrow \pi^\star} 3.97 91.5 _ false
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1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 91.7 0.021 false
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1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 92.4 0.037 false
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1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 91.9 0.052 false
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.97 91.7 _ false
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1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.97 90.8 0.001 false
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 90.4 0.135 false
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.97 98.1 _ false
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.97 99.0 _ false
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1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.97 97.1 _ false
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1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.97 97.4 _ false
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1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.97 97.2 _ false
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1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.97 97.9 _ false
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@ -1,23 +0,0 @@
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 {\mathrm{V}; n \rightarrow \pi^\star} 3.98 91.5 _ false
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1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 91.7 0.021 false
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1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 92.4 0.037 false
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1 1 A_1 1 1 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 91.9 0.052 false
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1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 3p} 3.98 91.7 _ false
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1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}3.98 90.8 0.001 false
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 90.4 0.135 false
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.98 98.1 _ false
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.98 99.0 _ false
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1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3s} 3.98 97.1 _ false
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1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 3p} 3.98 97.4 _ false
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1 1 A_1 1 3 A_1 {\mathrm{R};n \rightarrow 3p} 3.98 97.2 _ false
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1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3d} 3.98 97.9 _ false
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@ -1,16 +0,0 @@
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# Molecule : Formamide
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# Comment :
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# code :
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# method : TBE-corr
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 90.8 0.0 false
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1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} 5.63 88.6 0.001 false
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1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 89.3 0.251 false
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1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} 5.63 89.6 0.111 false
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 5.63 97.7 _ false
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1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 5.63 98.2 _ false
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@ -1,16 +0,0 @@
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# Molecule : Formamide
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 90.8 0.0 false
|
||||
1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s} _ 88.6 0.001 false
|
||||
1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 89.3 0.251 false
|
||||
1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3p} _ 89.6 0.111 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 97.7 _ false
|
||||
1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.2 _ false
|
@ -1,17 +0,0 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false
|
@ -1,17 +0,0 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 3.86 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 3.86 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 3s} 3.86 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{R};\pi \rightarrow 3p} 3.86 94.4 _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 97.6 _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.22 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.22 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.22 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.22 97.6 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 4.31 97.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 97.9 _ false
|
15
static/data/test/abs/acetylene_TBE-corr.dat
Normal file
15
static/data/test/abs/acetylene_TBE-corr.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false
|
||||
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false
|
||||
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false
|
15
static/data/test/abs/acetylene_TBE.dat
Normal file
15
static/data/test/abs/acetylene_TBE.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 96.5 _ false
|
||||
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 93.3 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.2 _ false
|
||||
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 99.0 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.1 98.8 _ false
|
15
static/data/test/abs/ammonia_TBE-corr.dat
Normal file
15
static/data/test/abs/ammonia_TBE-corr.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 93.5 0.086 false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.66 93.7 0.006 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.66 94.0 0.003 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.66 93.6 0.008 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.66 98.2 _ false
|
15
static/data/test/abs/ammonia_TBE.dat
Normal file
15
static/data/test/abs/ammonia_TBE.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 93.5 0.086 false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 6.59 93.7 0.006 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.59 94.0 0.003 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 6.59 93.6 0.008 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.59 98.2 _ false
|
21
static/data/test/abs/carbon_monoxyde_TBE-corr.dat
Normal file
21
static/data/test/abs/carbon_monoxyde_TBE-corr.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 93.1 0.084 false
|
||||
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 93.3 _ false
|
||||
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 91.8 _ false
|
||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.48 91.5 0.003 false
|
||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.48 92.9 0.2 false
|
||||
1 1 A_1 1 1 \Pi (\mathrm{R}) 8.48 92.4 0.053 false
|
||||
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.48 98.7 _ false
|
||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.7 _ false
|
||||
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 98.4 _ false
|
||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.48 97.5 _ false
|
||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.48 98.0 _ false
|
21
static/data/test/abs/carbon_monoxyde_TBE.dat
Normal file
21
static/data/test/abs/carbon_monoxyde_TBE.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 93.1 0.084 false
|
||||
1 1 A_1 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 93.3 _ false
|
||||
1 1 A_1 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 91.8 _ false
|
||||
1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 8.49 91.5 0.003 false
|
||||
1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 8.49 92.9 0.2 false
|
||||
1 1 A_1 1 1 \Pi (\mathrm{R}) 8.49 92.4 0.053 false
|
||||
1 1 A_1 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 98.7 _ false
|
||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.7 _ false
|
||||
1 1 A_1 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 98.4 _ false
|
||||
1 1 A_1 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 8.49 97.5 _ false
|
||||
1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 8.49 98.0 _ false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 92.8 0.001 false
|
||||
1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 95.1 0.071 false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 6.68 98.0 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}6.68 98.9 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 92.8 0.001 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 95.1 0.071 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 98.0 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)6.68 98.9 _ false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 92.8 0.001 false
|
||||
1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 95.1 0.071 false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.0 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pi^\star}_ 98.9 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 92.8 0.001 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 95.1 0.071 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.0 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)_ 98.9 _ false
|
17
static/data/test/abs/diazomethane_TBE-corr.dat
Normal file
17
static/data/test/abs/diazomethane_TBE-corr.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 93.8 0.002 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 91.4 0.21 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.13 98.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.13 98.5 _ false
|
17
static/data/test/abs/diazomethane_TBE.dat
Normal file
17
static/data/test/abs/diazomethane_TBE.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 90.1 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 93.8 0.002 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 91.4 0.21 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 3.14 98.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 3.14 98.5 _ false
|
21
static/data/test/abs/dinitrogen_TBE-corr.dat
Normal file
21
static/data/test/abs/dinitrogen_TBE-corr.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 92.6 _ false
|
||||
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 97.2 _ false
|
||||
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 95.9 0.0 false
|
||||
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.33 92.2 _ false
|
||||
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.33 82.9 0.229 false
|
||||
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.33 92.8 0.296 false
|
||||
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.33 87.4 0.0 false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false
|
||||
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.33 98.4 _ false
|
||||
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 99.3 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 98.8 _ false
|
21
static/data/test/abs/dinitrogen_TBE.dat
Normal file
21
static/data/test/abs/dinitrogen_TBE.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 92.6 _ false
|
||||
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 97.2 _ false
|
||||
1 1 A_1 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 95.9 0.0 false
|
||||
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 9.34 92.2 _ false
|
||||
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 9.34 82.9 0.229 false
|
||||
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 9.34 92.8 0.296 false
|
||||
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 9.34 87.4 0.0 false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
|
||||
1 1 A_1 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 98.4 _ false
|
||||
1 1 A_1 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 99.3 _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.34 98.8 _ false
|
16
static/data/test/abs/ethylene_TBE-corr.dat
Normal file
16
static/data/test/abs/ethylene_TBE-corr.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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) 7.44 95.8 0.346 false
|
||||
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 95.3 _ false
|
||||
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 99.1 _ false
|
||||
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.44 98.5 _ false
|
||||
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.44 98.4 _ false
|
16
static/data/test/abs/ethylene_TBE.dat
Normal file
16
static/data/test/abs/ethylene_TBE.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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) 7.4 95.1 0.078 false
|
||||
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 95.8 0.346 false
|
||||
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 95.3 _ false
|
||||
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.4 99.1 _ false
|
||||
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.4 98.5 _ false
|
||||
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.4 98.4 _ false
|
23
static/data/test/abs/formaldehyde_TBE-corr.dat
Normal file
23
static/data/test/abs/formaldehyde_TBE-corr.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 91.5 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 91.7 0.021 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 92.4 0.037 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 91.9 0.052 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.97 91.7 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.97 90.8 0.001 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 90.4 0.135 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.97 98.1 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 99.0 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.97 97.1 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.97 97.4 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.97 97.2 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.97 97.9 _ false
|
23
static/data/test/abs/formaldehyde_TBE.dat
Normal file
23
static/data/test/abs/formaldehyde_TBE.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.98 91.5 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 91.7 0.021 false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 92.4 0.037 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 91.9 0.052 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 3.98 91.7 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)3.98 90.8 0.001 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 90.4 0.135 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.98 98.1 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 99.0 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 3.98 97.1 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3p) 3.98 97.4 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3p) 3.98 97.2 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 3.98 97.9 _ false
|
16
static/data/test/abs/formamide_TBE-corr.dat
Normal file
16
static/data/test/abs/formamide_TBE-corr.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 90.8 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 5.63 88.6 0.001 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 89.3 0.251 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 5.63 89.6 0.111 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.63 97.7 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 98.2 _ false
|
16
static/data/test/abs/formamide_TBE.dat
Normal file
16
static/data/test/abs/formamide_TBE.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 90.8 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) _ 88.6 0.001 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 89.3 0.251 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) _ 89.6 0.111 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 97.7 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.2 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Pi {\mathrm{CT}} 7.86 94.3 0.056 false
|
||||
1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.86 94.3 0.056 false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Pi {\mathrm{CT}} 7.84 94.3 0.056 false
|
||||
1 1 A_1 1 1 \Pi (\mathrm{CT}) 7.84 94.3 0.056 false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4p} 6.1 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.1 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.1 98.4 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.1 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.1 98.4 _ false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 {\mathrm{R};n \rightarrow 4p} 6.18 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 {\mathrm{R};n \rightarrow 4p} 6.18 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 {\mathrm{R};n \rightarrow 4s} 6.18 98.4 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 94.6 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 94.3 0.063 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.18 98.7 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 98.4 _ false
|
17
static/data/test/abs/ketene_TBE-corr.dat
Normal file
17
static/data/test/abs/ketene_TBE-corr.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false
|
17
static/data/test/abs/ketene_TBE.dat
Normal file
17
static/data/test/abs/ketene_TBE.dat
Normal file
@ -0,0 +1,17 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 93.9 0.035 false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.86 91.0 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 98.6 _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 3.86 98.1 _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 3.86 94.4 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.21 98.1 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.21 98.1 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pi^\star} 5.23 98.1 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 90.7 0.003 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 5.23 98.1 _ false
|
@ -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 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}1.95 2.5 0.0 false
|
||||
1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} 1.95 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.95 98.4 _ false
|
||||
1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} 1.95 98.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)1.95 2.5 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 1.95 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 98.4 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 1.95 98.9 _ false
|
@ -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 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star}_ 2.5 0.0 false
|
||||
1 1 A_1 1 1 A' {\mathrm{R};n \rightarrow 3s/3p} _ 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 98.4 _ false
|
||||
1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 93.0 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)_ 2.5 0.0 false
|
||||
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) _ 90.8 0.006 false
|
||||
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 98.4 _ false
|
||||
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.9 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} 7.12 98.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 98.3 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pi^\star} _ 98.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 88.7 0.347 false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) _ 98.3 _ false
|
16
static/data/test/abs/thioformaldehyde_TBE-corr.dat
Normal file
16
static/data/test/abs/thioformaldehyde_TBE-corr.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE-corr
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.2 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.2 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.2 97.6 _ false
|
16
static/data/test/abs/thioformaldehyde_TBE.dat
Normal file
16
static/data/test/abs/thioformaldehyde_TBE.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Thioformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jctc.8b00406
|
||||
|
||||
# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 89.3 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 92.3 0.012 false
|
||||
1 1 A_1 1 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 90.8 0.178 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.22 97.7 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 98.9 _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 2.22 97.6 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.63 95.5 _ false
|
||||
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 95.5 _ false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_u {\mathrm{V};\pi \rightarrow \pi^\star} 3.64 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};\pi \rightarrow \pi^\star} 3.64 95.5 _ false
|
||||
1 1 A_1 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.6 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 95.5 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.7 87.4 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.7 87.4 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 0.71 87.4 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 0.71 87.4 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 2.8 87.8 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.8 87.8 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pi^\star} 1.0 87.9 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};\pi \rightarrow \pi^\star) 1.0 87.9 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} 1.66 92.7 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.66 92.7 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pi^\star} _ 92.7 _ false
|
||||
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) _ 92.7 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.94 87.2 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 87.2 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 {\mathrm{V};n \rightarrow \pi^\star} 1.95 87.2 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.95 87.2 _ false
|
@ -173,10 +173,10 @@ class dataFileBase {
|
||||
this.sourceFile=null
|
||||
}
|
||||
get isTBE(){
|
||||
return this.method.name.test(/^TBE/)
|
||||
return /^TBE/.test(this.method.name)
|
||||
}
|
||||
get isCorrected(){
|
||||
return this.method.name.test(/corr$/)
|
||||
return /corr$/.test(this.method.name)
|
||||
}
|
||||
static async loadAsync(file) {
|
||||
switch (trueTypeOf(file)) {
|
||||
@ -231,7 +231,7 @@ class dataFileBase {
|
||||
}
|
||||
}
|
||||
function readrow(line) {
|
||||
var vals = line.match(/{[^\}]+}|\S+/g);
|
||||
var vals = line.match(/([^\)]+)|\S+/g);
|
||||
while (vals.length < 8) {
|
||||
vals.push(null);
|
||||
}
|
||||
@ -247,7 +247,6 @@ class dataFileBase {
|
||||
}
|
||||
}
|
||||
var val=((vals.length>=7+hasType) ? parseFloat(vals[6+hasType], 10): NaN)
|
||||
var cor=((vals.length>=8+hasType) ? parseFloat(vals[7+hasType], 10): NaN)
|
||||
var oscilatorForces=((vals.length>=9+hasType) ? parseFloat(vals[8+hasType],10): NaN)
|
||||
var T1=((vals.length>=10+hasType) ? parseFloat(vals[9+hasType],10): NaN)
|
||||
var isUnsafe=((vals.length>=11+hasType) ? parseFloat(vals[10+hasType],10): false)
|
||||
|
@ -198,7 +198,7 @@ class dataFileBase(object):
|
||||
ex.initial.symetry,
|
||||
str(ex.final.number),
|
||||
str(ex.final.multiplicity),
|
||||
ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",
|
||||
ex.final.symetry,"("+str(ex.type)+")" if ex.type is not None else "_",
|
||||
str(ex.value) if ex.value is not None else "_",
|
||||
str(ex.T1) if ex.T1 is not None else "_",
|
||||
str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_",
|
||||
|
Loading…
Reference in New Issue
Block a user