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Add diacetylene

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This commit is contained in:
Mickaël Véril 2020-02-13 14:00:34 +01:00
parent 42d024d0e3
commit 051f014a3c
6 changed files with 84 additions and 0 deletions
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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CASPT2(8,8),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 \Sigma_u^- _ 5.56 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.80 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.12 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.89 _ _ false

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static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CASPT2(8,8),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 \Sigma_u^- _ 5.43 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.68 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.81 _ _ false

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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : PC-NEVPT2(8,8),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 \Sigma_u^- _ 5.47 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.73 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false

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static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : PC-NEVPT2(8,8),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 \Sigma_u^- _ 5.33 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false

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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : SC-NEVPT2(8,8),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 \Sigma_u^- _ 5.53 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.78 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.14 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.90 _ _ false

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static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : SC-NEVPT2(8,8),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 \Sigma_u^- _ 5.39 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.67 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.82 _ _ false