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Add dinitrogen

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This commit is contained in:
Mickaël Véril 2019-12-17 14:02:27 +01:00
parent 6b227943ea
commit 8cb4cf8feb
13 changed files with 269 additions and 0 deletions
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static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false

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static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3,aug-cc-pVQZ
# 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 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.9 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.01 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CCSDTQP,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 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false

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static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false

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static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CCSDTQ,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 \Pi_g (n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false

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static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.2 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false

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static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CCSDT,aug-cc-pVQZ
# 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 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false

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static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.3 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.0 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.41 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false

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static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : exFCI,aug-cc-pVQZ
# 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 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false

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static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# 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 \Pi_g (n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false

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static/data/abs/dinitrogen_exp.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : Exp.$^a$,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 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.1 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false