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Add fluorescence data for ADC(2.5) QUEST#1

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Mickaël Véril 2020-09-23 18:39:26 +02:00
parent 52374904c7
commit fb63d930b9
12 changed files with 134 additions and 0 deletions
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12
static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Acetylene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false

12
static/data/fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Acetylene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 \Sigma_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false
1 1 \Sigma_g 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false

11
static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diazomethane
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false

11
static/data/fluo/diazomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Diazomethane
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false

11
static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false

11
static/data/fluo/formaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false

11
static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Ketene
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false

11
static/data/fluo/ketene_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Ketene
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 0.93 _ _ false

11
static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Nitrosomethane
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false

11
static/data/fluo/nitrosomethane_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Nitrosomethane
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.48 _ _ false

11
static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment :
# code : MRCC
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false

11
static/data/fluo/thioformaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat Normal file
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# Molecule : Thioformaldehyde
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,1
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.86 _ _ false