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Update QUEST#2
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false
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1 1 A^\prime 3 1 A^\prime (\mathrm{V};double) 8.08 75.0 _ false
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11
static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat
Normal file
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static/data/abs/acrolein_TBE_aug-cc-pVTZ_double.dat
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@ -0,0 +1,11 @@
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# Molecule : Acrolein
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 7.87 75.0 _ false
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false
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1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73.0 _ false
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12
static/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat
Normal file
12
static/data/abs/benzene_TBE_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,12 @@
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# Molecule : Benzene
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_{1g} 1 1 E_{2g} (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 73.0 _ false
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1 1 A_{1g} 2 1 A_{1g} (\mathrm{V};double) 10.55 _ _ true
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false
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1 1 S 1 1 D (\mathrm{R};double) 7.17 32.0 _ false
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false
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1 1 S 1 1 D (\mathrm{R};double) 7.15 _ _ false
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@ -1,11 +1,11 @@
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# Molecule : Beryllium
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# Comment :
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# code :
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# method : FCI,aug-cc-pVTZ
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# method : TBE,aug-cc-pVTZ
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# geom :
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# set : QUEST#2,0
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false
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1 1 S 1 1 D (\mathrm{R};double) 7.15 32.0 _ false
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11
static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat
Normal file
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static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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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 : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false
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11
static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat
Normal file
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static/data/abs/butadiene_ADC(2.5)_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false
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11
static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
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static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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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 : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false
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11
static/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CC2_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.09 _ _ false
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.67 75.1 _ false
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11
static/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CCSD(T)(a)*_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.89 _ _ false
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11
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CCSDR(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.86 _ _ false
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11
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CCSDT-3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
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11
static/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CCSDT_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.60 _ _ false
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11
static/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CCSD_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.12 _ _ false
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11
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_CIS(D)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.35 _ _ false
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11
static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_EOM-MP2_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : EOM-MP2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.14 _ _ false
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11
static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_SCS-CC2_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : SCS-CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.26 _ _ false
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@ -0,0 +1,11 @@
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : SOS-ADC(2) [QC],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.23 _ _ false
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : SOS-ADC(2) [TM],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.37 _ _ false
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11
static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_SOS-CC2_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : SOS-CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.34 _ _ false
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11
static/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/butadiene_TBE_aug-cc-pVTZ_double.dat
Normal file
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# Molecule : Butadiene
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.50 _ _ false
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@ -1,12 +1,12 @@
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# Molecule : Carbon dimer
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# Comment :
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# code :
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# method : FCI,aug-cc-pVTZ
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false
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1 1 \Sigma_g^+ 1 1 \Delta_g (\mathrm{R};double) 2.09 0.0 _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\mathrm{R};double) 2.42 0.0 _ false
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@ -1,12 +1,12 @@
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# Molecule : Carbon trimer
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# Comment :
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# code :
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# method : FCI,aug-cc-pVTZ
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#2,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false
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1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false
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1 1 A_1 1 1 \Delta_g (\mathrm{R};double) 5.22 1.0 _ false
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1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R};double) 5.91 1.0 _ false
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@ -8,4 +8,4 @@
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false
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1 1 A_g 2 1 A_g (\mathrm{V};double) 13.42 20.0 _ false
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@ -1,11 +1,11 @@
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# Molecule : Ethylene
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||||
# Comment :
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# code :
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# method : FCI,aug-cc-pVTZ
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||||
# method : TBE,aug-cc-pVTZ
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||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,0
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 12.92 20.0 _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};double) 11.20 5.0 _ false
|
||||
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.79 _ _ false
|
||||
|
@ -1,11 +1,11 @@
|
||||
# Molecule : Formaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,0
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false
|
||||
1 1 A_1 3 1 A_1 (\mathrm{V};double) 10.35 5.0 _ false
|
11
static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 5.26 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false
|
||||
|
11
static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 7.26 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.35 _ _ false
|
||||
|
11
static/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/glyoxal_TBE_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Glyoxal
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 5.61 0.5 0.000 false
|
11
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.53 _ _ true
|
11
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.60 _ _ true
|
11
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ true
|
11
static/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CC2_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.46 _ _ true
|
11
static/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CC3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.75 65.3 _ true
|
11
static/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CCSD(T)(a)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(T)(a)*,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.27 _ _ true
|
11
static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.14 _ _ true
|
11
static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.91 _ _ true
|
11
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CCSD_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.57 _ _ true
|
11
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.77 _ _ true
|
11
static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : EOM-MP2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.65 _ _ true
|
11
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SCS-CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.70 _ _ true
|
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.68 _ _ true
|
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.84 _ _ true
|
11
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-CC2,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 6.82 _ _ true
|
11
static/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/hexatriene_TBE_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Hexatriene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.62 65.3 _ true
|
11
static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 3.00 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.76 2.5 0.000 false
|
||||
|
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 6.02 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.29 _ _ false
|
||||
|
@ -1,11 +1,11 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,0
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.76 2.5 0.000 false
|
11
static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitroxyl
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 2.55 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false
|
||||
|
11
static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Nitroxyl
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false
|
@ -8,4 +8,4 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.79 _ _ false
|
||||
|
@ -1,11 +1,11 @@
|
||||
# Molecule : Nitroxyl
|
||||
# Comment :
|
||||
# code :
|
||||
# method : FCI,aug-cc-pVTZ
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,0
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false
|
||||
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false
|
@ -8,5 +8,5 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false
|
||||
1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 9.17 12.0 _ true
|
||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true
|
||||
|
12
static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat
Normal file
12
static/data/abs/pyrazine_TBE_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,12 @@
|
||||
# Molecule : Pyrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 8.04 12.0 _ true
|
||||
1 1 A_g 3 1 A_g (\mathrm{V};\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71.0 _ true
|
13
static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
13
static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Tetrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 4.54 _ _ true
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.54 _ _ true
|
||||
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 6.34 _ _ true
|
@ -8,6 +8,6 @@
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false
|
||||
1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false
|
||||
1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.21 0.7 _ true
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.62 0.7 _ true
|
||||
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5.7 _ true
|
||||
|
11
static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
11
static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Tetrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT-3,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.77 _ _ true
|
13
static/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat
Normal file
13
static/data/abs/tetrazine_TBE_aug-cc-pVTZ_double.dat
Normal file
@ -0,0 +1,13 @@
|
||||
# Molecule : Tetrazine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom : CC3,aug-cc-pVTZ
|
||||
# set : QUEST#2,1
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
####################### ####################### ######################################## ############# ####### ##################### #############
|
||||
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||||
1 1 A_g 2 1 A_g (\mathrm{V};double) 4.61 0.7 _ true
|
||||
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 6.15 0.7 _ true
|
||||
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 5.51 5.7 _ true
|
Loading…
Reference in New Issue
Block a user