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Butadiene

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This commit is contained in:
Mickaël Véril 2020-02-04 15:32:01 +01:00
parent e47ac623d4
commit c897c5e1ff
12 changed files with 212 additions and 0 deletions
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19
static/data/abs/butadiene_CC3_6-31+G(d).dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CC3,6-31+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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false

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static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Butadiene
# 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_u (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false

19
static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Butadiene
# 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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false

16
static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CCSDTQ,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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false

19
static/data/abs/butadiene_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : CCSDT,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_u (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false

19
static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Butadiene
# 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_u (\pi \rightarrow \pi^\star) 6.27 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false

15
static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Butadiene
# 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_u (\pi \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false

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static/data/abs/butadiene_Exp$^e$_Litt..dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : Exp$^e$,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_u (\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false

15
static/data/abs/butadiene_FCI_6-31+G(d).dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : FCI,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_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false

19
static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : NEVPT2,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_u (\pi \rightarrow \pi^\star) 6.68 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false

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static/data/abs/butadiene_Th.$^b$_Litt..dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : Th.$^b$,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_u (\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.18 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.45 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.65 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.08 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.20 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.08 _ _ false
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.14 _ _ false

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static/data/abs/butadiene_Th.$^d$_Litt..dat Normal file
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# Molecule : Butadiene
# Comment :
# code :
# method : Th.$^d$,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_u (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.32 _ _ false
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.02 _ _ false