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Update data except QUEST#2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 97.9 _ false
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@ -8,5 +8,5 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.000 false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.95 97.9 _ false
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@ -1,11 +1,11 @@
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# Molecule : \ce{HPO}
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : SOS-ADC(2) [QM],aug-cc-pVTZ
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#4,0
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# set : QUEST#1,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.31 _ _ false
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@ -1,12 +0,0 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code : MRCC
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# method : FCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 4.0 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.37 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.37 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.87 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.81 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.85 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.37 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.81 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.85 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.99 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.44 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.39 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.38 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.50 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.39 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.50 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.90 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.92 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 8.01 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.01 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.90 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.01 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.84 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.84 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.84 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.02 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 91.1 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.43 90.5 0.000 false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.45 90.9 _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 90.6 0.004 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.59 91.2 0.029 false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 97.8 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 98.7 _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.43 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.48 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.59 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.28 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 91.1 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.43 90.5 0.000 false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.45 90.9 _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 90.6 0.004 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.59 91.2 0.029 false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 97.8 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 98.7 _ false
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15
static/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
15
static/data/abs/acetone_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,15 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.61 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.61 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.61 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.49 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.50 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.51 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.65 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.51 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.55 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.65 _ _ false
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 (n \rightarrow \pi^\star) 4.46 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.42 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 7.43 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.48 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.58 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.42 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.43 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.58 _ _ false
|
||||
|
@ -8,10 +8,10 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.54 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.59 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.57 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.70 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.54 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.70 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
|
@ -8,10 +8,10 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.51 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.91 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.04 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.93 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.04 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.93 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.40 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.62 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.40 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.62 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||
|
@ -8,10 +8,10 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 4.47 91.1 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.46 90.5 0.000 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.47 90.9 _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.51 90.6 0.004 false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.62 91.2 0.029 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.13 97.8 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 98.7 _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.47 91.1 _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.46 90.5 0.000 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.47 90.9 _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.51 90.6 0.004 false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.62 91.2 0.029 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.13 97.8 _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 98.7 _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.98 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.31 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.99 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 96.5 _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 93.3 _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 99.2 _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 98.8 _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 96.5 _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 93.3 _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 99.2 _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 98.8 _ false
|
||||
|
@ -1,15 +1,12 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,0
|
||||
# set : QUEST#1,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
|
@ -12,4 +12,3 @@
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
|
||||
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.10 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.44 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.53 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.40 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.08 _ _ false
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ true
|
||||
|
@ -8,9 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.68 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.59 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.35 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.33 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ true
|
||||
|
@ -8,9 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.71 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.96 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.39 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.57 _ _ true
|
||||
|
@ -8,9 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.57 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.82 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.57 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true
|
||||
|
@ -8,9 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.49 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.37 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.61 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.74 87.6 0.000 false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 91.2 0.344 false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.75 79.4 0.000 true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.07 89.4 0.109 false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.0 _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 98.4 _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.61 92.7 _ true
|
||||
|
@ -8,9 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.74 87.6 0.000 false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 91.2 0.344 false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.75 79.4 0.000 true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.07 89.4 0.109 false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.46 97.0 _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 98.4 _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.61 92.7 _ true
|
||||
|
@ -1,14 +1,14 @@
|
||||
# Molecule : Propynal
|
||||
# Molecule : Acrolein
|
||||
# Comment :
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,1
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.42 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.38 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 _ _ false
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.94 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.80 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.12 _ _ false
|
||||
|
@ -8,7 +8,7 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.71 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.15 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.71 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.89 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false
|
||||
|
@ -8,5 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.73 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.69 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.73 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.27 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.08 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.24 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true
|
||||
|
@ -8,10 +8,10 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.76 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.56 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.14 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.76 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.92 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.14 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false
|
||||
|
@ -8,9 +8,9 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.98 _ _ false
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.00 _ _ false
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.98 _ _ true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.25 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.78 87.6 0.000 false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.72 79.4 0.000 true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.08 89.4 0.109 false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 97.0 _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.18 98.4 _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.54 92.7 _ true
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.72 79.4 0.000 true
|
||||
1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 7.08 89.4 0.109 false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.51 97.0 _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 98.6 _ false
|
||||
1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 98.4 _ false
|
||||
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.54 92.7 _ true
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.67 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.87 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.67 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.67 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
|
||||
|
@ -10,6 +10,6 @@
|
||||
# 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) 6.52 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.22 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.84 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.24 _ _ false
|
||||
|
@ -10,6 +10,6 @@
|
||||
# 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) 6.52 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.21 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.84 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.23 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.22 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.84 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.24 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 10.00 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.38 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 10.00 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 10.00 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.65 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.85 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.05 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.65 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.65 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 6.57 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 93.5 0.086 false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 93.7 0.006 false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 94.0 0.003 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 93.6 0.008 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 98.2 _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 6.57 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 93.5 0.086 false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 93.7 0.006 false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 94.0 0.003 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 93.6 0.008 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 98.2 _ false
|
||||
|
@ -1,15 +1,14 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : CCSDTQ,aug-cc-pVTZ
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,0
|
||||
# set : QUEST#1,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.34 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false
|
@ -11,4 +11,4 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false
|
||||
|
@ -11,4 +11,4 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.58 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.32 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.31 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.94 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.94 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.29 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.60 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.95 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.95 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.30 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.37 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.04 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.59 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.59 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.18 _ _ false
|
||||
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code : MRCC
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#1,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (n \rightarrow 3s) 6.59 _ _ false
|
||||
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
|
||||
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 9.33 _ _ false
|
||||
1 1 A_1 2 1 A_2 (n \rightarrow 4s) 9.96 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false
|
@ -11,5 +11,5 @@
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.55 _ _ false
|
||||
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.14 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.98 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.98 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false
|
||||
|
@ -11,5 +11,5 @@
|
||||
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) 8.16 93.7 0.006 false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 94.0 0.003 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 93.6 0.008 false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.96 93.6 0.008 false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 98.2 _ false
|
||||
|
@ -10,10 +10,10 @@
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false
|
||||
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false
|
||||
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false
|
||||
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 _ true
|
||||
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 n.d. true
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
|
||||
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false
|
||||
@ -23,7 +23,7 @@
|
||||
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
|
||||
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
|
||||
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
|
||||
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
|
||||
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 96.2 _ true
|
||||
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
|
||||
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
|
||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true
|
||||
|
21
static/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
21
static/data/abs/aza-naphthalene_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Aza-naphthalene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3/cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false
|
||||
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false
|
||||
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ true
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
|
||||
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false
|
||||
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false
|
@ -10,10 +10,10 @@
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false
|
||||
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 _ false
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false
|
||||
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false
|
||||
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 _ true
|
||||
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 n.d. true
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false
|
||||
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false
|
||||
@ -23,7 +23,7 @@
|
||||
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true
|
||||
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true
|
||||
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true
|
||||
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true
|
||||
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 96.2 _ true
|
||||
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true
|
||||
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true
|
||||
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.07 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 86.3 _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 92.9 _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 98.6 _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 97.1 _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 86.3 _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 92.9 _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 98.6 _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 97.1 _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false
|
||||
|
@ -1,18 +1,15 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,1
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 6.99 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.06 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.69 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false
|
||||
|
@ -8,8 +8,8 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.16 _ _ false
|
||||
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code : CFOUR
|
||||
# method : CCSDT,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.06 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.58 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.20 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.00 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.58 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.12 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.20 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.00 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.57 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.14 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.47 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.57 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.95 _ _ false
|
||||
|
@ -8,9 +8,9 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.65 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.65 _ _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.17 _ _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 92.9 _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.08 93.4 0.066 false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.15 92.8 _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 98.6 _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.85 97.1 _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false
|
||||
1 1 A_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 86.3 _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 92.9 _ false
|
||||
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3s) 6.52 92.8 _ false
|
||||
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.08 93.4 0.066 false
|
||||
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.15 92.8 _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 98.6 _ false
|
||||
1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 97.1 _ false
|
||||
1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.1 _ false
|
||||
|
19
static/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
19
static/data/abs/benzoquinone_CCSD(T)(a)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Benzoquinone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true
|
||||
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
|
||||
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ true
|
||||
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true
|
||||
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
|
||||
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : \ce{BH2}
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#4,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 2 A_1 1 2 B_1 _ 1.18 _ _ false
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.76 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.76 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.27 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.76 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.48 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.27 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.22 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.17 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.12 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.59 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.46 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.06 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.26 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.26 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.70 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.63 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.45 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 75.1 _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 93.8 0.055 false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.28 97.9 _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.28 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.67 75.1 _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 93.8 0.055 false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.28 97.9 _ false
|
||||
|
@ -1,19 +1,16 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code : Q-CHEM
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#3,1
|
||||
# set : QUEST#3,2
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.21 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.54 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.27 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.16 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 _ _ false
|
@ -8,9 +8,9 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.68 _ _ false
|
||||
|
@ -8,8 +8,9 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.76 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.69 _ _ false
|
||||
|
@ -8,8 +8,9 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false
|
||||
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
|
||||
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.66 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.69 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.12 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.71 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.87 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.29 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.40 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.12 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.71 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.87 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.76 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.29 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.24 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.34 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.65 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.78 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.71 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.31 _ _ false
|
||||
|
@ -8,11 +8,11 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.38 _ _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.69 _ _ false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.92 _ _ false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.76 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.42 _ _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.22 93.3 0.664 false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.33 94.1 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.64 94.1 0.001 false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.80 94.1 0.049 false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.68 93.8 0.055 false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.36 98.4 _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 98.7 _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.29 97.9 _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 93.3 0.664 false
|
||||
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3s) 6.33 94.1 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 75.1 _ false
|
||||
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.64 94.1 0.001 false
|
||||
1 1 A_g 2 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.80 94.1 0.049 false
|
||||
1 1 A_g 2 1 B_u (\mathrm{R};\pi \rightarrow 3p) 7.67 93.8 0.055 false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 98.4 _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 98.7 _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{R};\pi \rightarrow 3s) 6.29 97.9 _ false
|
||||
|
@ -8,12 +8,12 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.46 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.47 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.06 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.05 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.06 _ _ false
|
||||
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R}) 11.58 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.79 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.80 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.21 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.38 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.18 _ _ false
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user