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Add ammonia CC3 supporting

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Mickaël Véril 2020-01-07 13:47:27 +01:00
parent ba3cc8382b
commit 8034c12340
11 changed files with 165 additions and 0 deletions
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15
static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.63 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.91 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.61 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false

15
static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.66 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.40 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false

15
static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

15
static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false

15
static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.32 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

15
static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.63 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.62 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.18 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false

15
static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

15
static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.17 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false

15
static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.57 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.56 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.12 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false

15
static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat Normal file
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# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.15 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false

15
static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat Normal file
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@ -0,0 +1,15 @@
# Molecule : Ammonia
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false