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Add thiophene

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This commit is contained in:
Mickaël Véril 2020-02-12 16:34:50 +01:00
parent 16b28c4abb
commit bb140e80c4
4 changed files with 88 additions and 0 deletions
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static/data/abs/thiophene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Thiophene
# 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 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false

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static/data/abs/thiophene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Thiophene
# 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 A_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false

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static/data/abs/thiophene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Thiophene
# 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 A_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.94 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.16 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.11 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.22 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.18 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.33 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.93 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.99 _ _ false

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static/data/abs/thiophene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Thiophene
# 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 A_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false