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Add Dinitrogen CC3 supporting

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This commit is contained in:
Mickaël Véril 2020-01-07 14:07:27 +01:00
parent 42f2712f67
commit 7349f30380
10 changed files with 210 additions and 0 deletions
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static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(FC),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 (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)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}; n \rightarrow \sigma^\star)13.14 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false

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static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(FC),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 (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.90 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.09 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(FC),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 (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)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}; n \rightarrow \sigma^\star)13.12 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(FC),d-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 (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(FC),t-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 (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false

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static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.77 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.06 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false

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static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(Full),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 (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.91 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.10 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false

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static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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 (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.31 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.98 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false

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static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(Full),d-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 (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false

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static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat Normal file
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# Molecule : Dinitrogen
# Comment :
# code :
# method : CC3(Full),t-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 (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false
1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false
1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false