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Add benzene

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This commit is contained in:
Mickaël Véril 2020-02-12 16:38:42 +01:00
parent bb140e80c4
commit 65eb9e5eda
4 changed files with 72 additions and 0 deletions
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18
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Benzene
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# 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_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false

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static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Benzene
# 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_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false

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static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Benzene
# 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_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false

18
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Benzene
# 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_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false