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Add ADC data
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12
static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
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12
static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.24 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.83 _ _ false
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12
static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
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static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.29 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
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12
static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat
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12
static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.98 _ _ false
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12
static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat
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static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,12 @@
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# Molecule : Acetaldehyde
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 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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17
static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat
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static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 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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17
static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat
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static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 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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17
static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat
Normal file
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static/data/abs/acetone_CC2_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 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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17
static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat
Normal file
17
static/data/abs/acetone_CC3_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetone
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 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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17
static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
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static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.24 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.78 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.99 _ _ false
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17
static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
17
static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.06 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 2.85 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.08 _ _ false
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17
static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
17
static/data/abs/acetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,17 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.94 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 4.11 _ _ false
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17
static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
17
static/data/abs/acetylene_CC3_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,17 @@
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.42 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.07 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.64 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 3.84 _ _ false
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16
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,16 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
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1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
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16
static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.76 _ _ false
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1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.51 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.57 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.45 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.66 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
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16
static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/acrolein_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
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1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.80 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.40 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.49 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.37 _ _ false
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16
static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/acrolein_CC3_aug-cc-pVTZ_addon.dat
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@ -0,0 +1,16 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.74 _ _ false
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1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.65 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.07 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 _ _ false
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15
static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : ADC(2),aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_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 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.16 _ _ false
|
15
static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.63 _ _ 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 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false
|
15
static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/ammonia_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ 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 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.14 _ _ false
|
15
static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/ammonia_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Ammonia
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 6.57 _ _ 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
|
18
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{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
|
18
static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{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
|
18
static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/benzene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{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
|
18
static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/benzene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{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
|
19
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_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 1 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
|
19
static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_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 1 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
|
19
static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/butadiene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_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 1 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
|
19
static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/butadiene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Butadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_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 1 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
|
21
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.69 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.03 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^+ (\mathrm{R}) 11.32 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.83 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 12.03 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.54 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.01 _ _ false
|
||||
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.83 _ _ false
|
21
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.24 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.73 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^+ (\mathrm{R}) 10.79 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.56 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 5.97 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.21 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.03 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.53 _ _ false
|
||||
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.29 _ _ false
|
21
static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/carbon_monoxyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.64 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.30 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.60 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^+ (\mathrm{R}) 11.11 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.63 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.83 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.42 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.72 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.56 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.27 _ _ false
|
||||
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.60 _ _ false
|
21
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/carbon_monoxyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Carbon monoxyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.49 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.99 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.12 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false
|
||||
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R}) 11.69 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.45 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.82 _ _ false
|
||||
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false
|
15
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.99 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.25 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 _ _ false
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.73 _ _ false
|
15
static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 2.78 _ _ false
|
15
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.50 _ _ false
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.79 _ _ false
|
15
static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
15
static/data/abs/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,15 @@
|
||||
# Molecule : Cyanoacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.80 _ _ false
|
||||
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
1 1 \Sigma^+ 1 1 A^{\prime\prime} _ 3.54 _ _ false
|
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyanoformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.27 _ _ false
|
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyanoformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false
|
14
static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyanoformaldehyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyanoformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.51 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false
|
14
static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyanoformaldehyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyanoformaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.83 _ _ false
|
||||
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ 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) 5.01 _ _ false
|
13
static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
|
||||
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.95 _ _ false
|
||||
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
|
13
static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
|
||||
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.16 _ _ false
|
||||
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 _ _ false
|
13
static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/cyanogen_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.72 _ _ false
|
||||
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 7.02 _ _ false
|
||||
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false
|
13
static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/cyanogen_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.39 _ _ false
|
||||
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.66 _ _ false
|
||||
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false
|
19
static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Cyclopentadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.71 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.31 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.48 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.67 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.27 _ _ false
|
19
static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Cyclopentadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.35 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.63 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.25 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.41 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.05 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.57 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.20 _ _ false
|
19
static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/cyclopentadiene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Cyclopentadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.66 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.26 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.30 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.42 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.62 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.22 _ _ false
|
19
static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat
Normal file
19
static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,19 @@
|
||||
# Molecule : Cyclopentadiene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.40 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.56 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.32 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.73 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.36 _ _ false
|
14
static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45 _ _ false
|
14
static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26 _ _ false
|
14
static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyclopropene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44 _ _ false
|
14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/cyclopropene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40 _ _ false
|
@ -0,0 +1,20 @@
|
||||
# Molecule : Cyclopropenethione
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.17 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.77 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.23 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.26 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.12 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.04 _ _ false
|
@ -0,0 +1,20 @@
|
||||
# Molecule : Cyclopropenethione
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.72 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.41 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.02 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.65 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.83 _ _ false
|
20
static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/cyclopropenethione_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Cyclopropenethione
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.22 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.82 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.37 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.38 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.24 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.16 _ _ false
|
20
static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/cyclopropenethione_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Cyclopropenethione
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.43 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.64 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.34 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 5.93 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.30 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.02 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.03 _ _ false
|
21
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Cyclopropenone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false
|
||||
1 1 A_1 2 1 B_2 _ 6.33 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.62 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.90 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false
|
21
static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Cyclopropenone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false
|
||||
1 1 A_1 2 1 B_2 _ 6.83 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false
|
21
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Cyclopropenone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false
|
||||
1 1 A_1 2 1 B_2 _ 6.46 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.99 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.45 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.42 _ _ false
|
21
static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Cyclopropenone
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
|
||||
1 1 A_1 2 1 B_2 _ 6.54 _ _ false
|
||||
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false
|
14
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.49 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.37 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 _ _ false
|
14
static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 4.95 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.22 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 3.79 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
|
14
static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/diacetylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
|
14
static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/diacetylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Diacetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.34 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.08 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
|
18
static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.34 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.63 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.01 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.50 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} _ 0.81 _ _ false
|
18
static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.74 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.23 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.08 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.36 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} _ 0.24 _ _ false
|
18
static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/diazomethane_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.53 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.00 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.08 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.04 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} _ 0.90 _ _ false
|
18
static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/diazomethane_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.45 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.03 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.31 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_1 1 1 A^{\prime\prime} _ 0.68 _ _ false
|
21
static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.48 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.26 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.79 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.99 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.32 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.07 _ _ false
|
||||
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 14.00 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.15 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.20 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.25 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.23 _ _ false
|
21
static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.16 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.33 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.74 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 12.98 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
|
||||
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.25 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 7.77 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.36 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.14 _ _ false
|
21
static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/dinitrogen_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.44 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.32 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.86 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 12.83 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.15 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 12.89 _ _ false
|
||||
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.96 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.19 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.19 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 9.30 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
|
21
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat
Normal file
21
static/data/abs/dinitrogen_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,21 @@
|
||||
# Molecule : Dinitrogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.34 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.88 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.29 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
|
||||
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
|
||||
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 7.68 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 8.04 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 8.87 _ _ false
|
||||
1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.68 _ _ false
|
16
static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
|
16
static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.17 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.69 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.84 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.05 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.80 _ _ false
|
16
static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/ethylene_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.29 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.19 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false
|
16
static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
16
static/data/abs/ethylene_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,16 @@
|
||||
# Molecule : Ethylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.35 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.91 _ _ false
|
||||
1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.24 _ _ false
|
||||
1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false
|
23
static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
23
static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
|
||||
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false
|
23
static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
23
static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.44 _ _ false
|
||||
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 8.23 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.46 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.32 _ _ false
|
23
static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
23
static/data/abs/formaldehyde_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.44 _ _ false
|
||||
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.45 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.44 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.52 _ _ false
|
23
static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
23
static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,23 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.07 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.64 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.48 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.03 _ _ false
|
||||
1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.92 _ _ false
|
||||
1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.41 _ _ false
|
13
static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
|
13
static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
|
13
static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/formamide_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false
|
13
static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat
Normal file
13
static/data/abs/formamide_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.66 _ _ false
|
||||
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false
|
||||
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false
|
20
static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.76 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.64 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.82 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.41 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.61 _ _ false
|
20
static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.95 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.15 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.48 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.49 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.67 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.89 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.45 _ _ false
|
20
static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/furan_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false
|
20
static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat
Normal file
20
static/data/abs/furan_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,20 @@
|
||||
# Molecule : Furan
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.34 _ _ false
|
||||
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.58 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.63 _ _ false
|
||||
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.80 _ _ false
|
||||
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.23 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.48 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.02 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
18
static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
||||
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
18
static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.23 _ _ false
|
||||
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.80 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.86 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.40 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.85 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.93 _ _ false
|
18
static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/glyoxal_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false
|
||||
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false
|
18
static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat
Normal file
18
static/data/abs/glyoxal_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 _ _ false
|
||||
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
||||
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
|
||||
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.67 _ _ false
|
||||
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.49 _ _ false
|
||||
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.90 _ _ false
|
||||
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
|
||||
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 _ _ false
|
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.97 _ _ false
|
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.79 _ _ false
|
11
static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/abs/hydrogen_chloride_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.96 _ _ false
|
11
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat
Normal file
11
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hydrogen chloride
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.84 _ _ false
|
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.37 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.34 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.96 _ _ false
|
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.05 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.18 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.67 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.81 _ _ false
|
14
static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/hydrogen_sulfide_CC2_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.35 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.30 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.91 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.94 _ _ false
|
14
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat
Normal file
14
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ_addon.dat
Normal file
@ -0,0 +1,14 @@
|
||||
# Molecule : Hydrogen sulfide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4p) 6.19 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.24 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 5.82 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.88 _ _ 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