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Add pyrrole

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This commit is contained in:
Mickaël Véril 2020-02-05 11:02:21 +01:00
parent 7dee833add
commit 3fb8361014
13 changed files with 234 additions and 0 deletions
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20
static/data/abs/pyrrole_CC3_6-31+G(d).dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.25 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false

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static/data/abs/pyrrole_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.15 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false

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static/data/abs/pyrrole_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.24 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false

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static/data/abs/pyrrole_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.25 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.40 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.58 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false

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static/data/abs/pyrrole_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.14 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.87 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.93 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.81 _ _ false

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static/data/abs/pyrrole_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.24 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.26 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false

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static/data/abs/pyrrole_Exp.$^l$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Exp.$^l$,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_2 (\pi \rightarrow 3s) 5.22 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.1 _ _ false

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static/data/abs/pyrrole_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Pyrrole
# 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_2 (\pi \rightarrow 3s) 5.51 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false

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static/data/abs/pyrrole_Th.$^a$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^a$,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_2 (\pi \rightarrow 3s) 5.08 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.85 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.92 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 5.78 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.04 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false

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static/data/abs/pyrrole_Th.$^c$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^c$,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_2 (\pi \rightarrow 3s) 5.10 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.79 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.81 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.61 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.07 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.74 _ _ false

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static/data/abs/pyrrole_Th.$^h$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^h$,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_2 (\pi \rightarrow 3s) 5.45 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.21 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.14 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.26 _ _ false

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static/data/abs/pyrrole_Th.$^i$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^i$,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_2 (\pi \rightarrow 3s) 5.20 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.37 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.57 _ _ false

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static/data/abs/pyrrole_Th.$^j$_Litt..dat Normal file
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# Molecule : Pyrrole
# Comment :
# code :
# method : Th.$^j$,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_2 (\pi \rightarrow 3s) 5.27 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.03 _ _ false
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false