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Add water CC3 supporting

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Mickaël Véril 2020-01-07 13:41:16 +01:00
parent 1e143b9d16
commit a8b14bba72
11 changed files with 176 additions and 0 deletions
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16
static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,aug-cc-pV5Z(Full)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.67 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false

16
static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,aug-cc-pVDZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.51 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.92 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false

16
static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,aug-cc-pVQZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

16
static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,aug-cc-pVQZ(Full)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

16
static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,aug-cc-pVTZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false

16
static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,d-aug-cc-pV5Z(Full)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.67 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false

16
static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.65 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

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static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,d-aug-cc-pVQZ(Full)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

16
static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,d-aug-cc-pVTZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.89 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false

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static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ(FC)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.64 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.93 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false

16
static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ(Full)
# geom :
# DOI :
# 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 (n \rightarrow 3s) 7.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false