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Add dinitrogen absorbtion

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This commit is contained in:
Mickaël Véril 2019-11-12 15:21:35 +01:00
parent efffa9de61
commit 5c92e5d30b
13 changed files with 269 additions and 0 deletions
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21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.87
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Sigma_g^+ 12.9
1 1 A_1 1 1 \Pi_u 13.17
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 13.01
1 1 A_1 1 1 \Pi_u 13.22
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.49
1 1 A_1 1 3 \Sigma_u^+ 7.68
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.06
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.13
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

20
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.32
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Sigma_g^+ 12.97
1 1 A_1 1 1 \Pi_u 13.09
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.02
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66

19
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.28
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.37
1 1 A_1 1 3 \Sigma_u^+ 7.71
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.87

21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.33
1 1 A_1 1 1 \Sigma_u^- 9.89
1 1 A_1 1 1 \Delta_u 10.3
1 1 A_1 1 1 \Sigma_g^+ 13.0
1 1 A_1 1 1 \Pi_u 13.14
1 1 A_1 1 1 \Sigma_u^+ 13.12
1 1 A_1 2 1 \Pi_u 13.45
1 1 A_1 1 3 \Sigma_u^+ 7.69
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.68

20
static/data/abs/dinitrogen_Exp.$^a$_Litt..dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : Exp.$^a$,Litt.
# geom :
# DOI :
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Pi_u 12.78
1 1 A_1 1 1 \Sigma_u^+ 12.96
1 1 A_1 2 1 \Pi_u 13.1
1 1 A_1 1 3 \Sigma_u^+ 7.75
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.67

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static/data/abs/dinitrogen_Exp.$^b$_Litt..dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : Exp.$^b$,Litt.
# geom :
# DOI :
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.31
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.27
1 1 A_1 1 1 \Sigma_g^+ 12.2
1 1 A_1 1 1 \Pi_u 12.9
1 1 A_1 1 1 \Sigma_u^+ 12.98
1 1 A_1 2 1 \Pi_u 13.24
1 1 A_1 1 3 \Sigma_u^+ 7.75
1 1 A_1 1 3 \Pi_g 8.04
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.67

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static/data/abs/dinitrogen_Th.$^c$_Litt..dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : Th.$^c$,Litt.
# geom :
# DOI :
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.27
1 1 A_1 1 1 \Sigma_u^- 10.09
1 1 A_1 1 1 \Delta_u 10.54
1 1 A_1 1 1 \Sigma_g^+ 12.2
1 1 A_1 1 1 \Pi_u 12.84
1 1 A_1 1 1 \Sigma_u^+ 12.82
1 1 A_1 2 1 \Pi_u 13.61
1 1 A_1 1 3 \Sigma_u^+ 7.56
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.93
1 1 A_1 1 3 \Sigma_u^- 9.86

21
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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.41
1 1 A_1 1 1 \Sigma_u^- 10.05
1 1 A_1 1 1 \Delta_u 10.43
1 1 A_1 1 1 \Sigma_g^+ 13.18
1 1 A_1 1 1 \Pi_u 13.12
1 1 A_1 1 1 \Sigma_u^+ 13.11
1 1 A_1 2 1 \Pi_u 13.56
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.05
1 1 A_1 1 3 \Delta_u 8.96
1 1 A_1 1 3 \Sigma_u^- 9.75

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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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.92
1 1 A_1 1 1 \Delta_u 10.31
1 1 A_1 1 1 \Sigma_g^+ 12.89
1 1 A_1 1 1 \Pi_u 13.1
1 1 A_1 1 1 \Sigma_u^+ 13.2
1 1 A_1 2 1 \Pi_u 13.7
1 1 A_1 1 3 \Sigma_u^+ 7.74
1 1 A_1 1 3 \Pi_g 8.03
1 1 A_1 1 3 \Delta_u 8.88
1 1 A_1 1 3 \Sigma_u^- 9.66

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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 Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 \Pi_g 9.34
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Delta_u 10.29
1 1 A_1 1 1 \Sigma_g^+ 12.98
1 1 A_1 1 1 \Pi_u 13.03
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.46
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.01
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66