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Add ethylene

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This commit is contained in:
Mickaël Véril 2019-12-17 14:26:04 +01:00
parent 295404548b
commit 289853ddfb
8 changed files with 125 additions and 0 deletions
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16
static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3,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_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CC3,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_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CCSDTQ,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) 7.3 _ _ 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) 7.99 _ _ 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) 7.18 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false

16
static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CCSDT,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) 7.98 _ _ 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) 7.18 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false

16
static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : CCSDT,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) 7.37 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.92 _ _ 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) 7.25 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false

16
static/data/abs/ethylene_Exp.$^d$_Litt..dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : Exp.$^d$,Litt.
# 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) 7.11 _ _ false
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.6 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.8 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false

16
static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : exFCI,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) 7.31 _ _ 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) 8.0 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false

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static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment :
# code :
# method : exFCI,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) 7.4 _ _ false
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false