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Add glyoxal

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This commit is contained in:
Mickaël Véril 2020-02-05 09:53:40 +01:00
parent 4d4f1acf30
commit f014a97046
12 changed files with 211 additions and 0 deletions
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19
static/data/abs/glyoxal_CC3_6-31+G(d).dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.72 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false

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static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.55 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false

19
static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.67 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false

15
static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.67 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.79 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.76 _ _ false

19
static/data/abs/glyoxal_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.94 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.83 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.74 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false

19
static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.56 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false

19
static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.88 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.69 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.89 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false

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static/data/abs/glyoxal_Exp.$^h$_Litt..dat Normal file
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# Molecule : Glyoxal
# Comment :
# code :
# method : Exp.$^h$,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 A_u (n \rightarrow \pi^\star) 2.8 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.4 _ _ true
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.45 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.7 _ _ true
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.5 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.8 _ _ true
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.2 _ _ true

14
static/data/abs/glyoxal_FCI_6-31+G(d).dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.54 _ _ false

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static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 2.90 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.64 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.33 _ _ false

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static/data/abs/glyoxal_Th.$^b$_Litt..dat Normal file
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# Molecule : Glyoxal
# 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 A_u (n \rightarrow \pi^\star) 3.10 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.68 _ _ false
1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 7.54 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.83 _ _ false
1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.63 _ _ false
1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 4.12 _ _ false
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.35 _ _ false

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static/data/abs/glyoxal_Th.$^g$_Litt..dat Normal file
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# Molecule : Glyoxal
# Comment :
# code :
# method : Th.$^g$,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 A_u (n \rightarrow \pi^\star) 2.93 _ _ false
1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.39 _ _ false
1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.63 _ _ false
1 1 A_1 1 1 B_u (n \rightarrow 3p) 7.61 _ _ false