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Add Ethylene CC3 supporting

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This commit is contained in:
Mickaël Véril 2020-01-07 15:10:48 +01:00
parent cc6f12852e
commit ea27a61da6
8 changed files with 128 additions and 0 deletions
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static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# 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_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

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static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

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static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# 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_{3u} (\pi \rightarrow 3s) 7.35 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false

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static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# 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_{3u} (\pi \rightarrow 3s) 7.37 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false

16
static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false

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static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

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static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false

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static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# 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_{3u} (\pi \rightarrow 3s) 7.38 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false