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Fix generated files for QUEST#2
This commit is contained in:
parent
4a1ff51f70
commit
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@ -9,4 +9,3 @@
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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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false
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1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false
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@ -9,4 +9,3 @@
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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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false
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1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Benzene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Benzene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVQZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Benzene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false
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@ -9,4 +9,3 @@
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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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false
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1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false
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@ -9,4 +9,3 @@
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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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false
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1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVQZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false
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@ -10,4 +10,3 @@
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false
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@ -9,4 +9,3 @@
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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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false
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1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false
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@ -9,4 +9,3 @@
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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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false
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1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false
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@ -9,4 +9,3 @@
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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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false
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@ -1,11 +0,0 @@
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# Molecule : Hexatriene
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# Comment :
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# code :
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# method : exFCI,6-31+G(d)
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Hexatriene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Hexatriene
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Nitrosomethane
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# Comment :
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# code :
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# method : exFCI,aug-cc-pVQZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false
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@ -9,4 +9,3 @@
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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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false
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1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false
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@ -1,11 +0,0 @@
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# Molecule : Pyrazine
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# Comment :
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# code :
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# method : CCSDT,6-31+G(d)
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false
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@ -1,11 +0,0 @@
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# Molecule : Pyrazine
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI : 10.1021/acs.jctc.8b01205
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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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false
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