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Add data for cyanogen
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13
static/data/abs/cyanogen_CC3_6-31+G(d).dat
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13
static/data/abs/cyanogen_CC3_6-31+G(d).dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false
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13
static/data/abs/cyanogen_CC3_\emph{aug}-cc-pV5Z.dat
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static/data/abs/cyanogen_CC3_\emph{aug}-cc-pV5Z.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pV5Z
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
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13
static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false
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13
static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVQZ.dat
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static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVQZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.38 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
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13
static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanogen_CC3_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.39 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false
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13
static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat
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static/data/abs/cyanogen_CCSDTQ_6-31+G(d).dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.62 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.94 _ _ false
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12
static/data/abs/cyanogen_CCSDTQ_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanogen_CCSDTQ_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CCSDTQ,\emph{aug}-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.51 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false
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13
static/data/abs/cyanogen_CCSDT_6-31+G(d).dat
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static/data/abs/cyanogen_CCSDT_6-31+G(d).dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CCSDT,6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.63 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.89 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false
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13
static/data/abs/cyanogen_CCSDT_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanogen_CCSDT_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CCSDT,\emph{aug}-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.52 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.78 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false
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13
static/data/abs/cyanogen_CCSDT_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanogen_CCSDT_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CCSDT,\emph{aug}-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.40 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.67 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false
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13
static/data/abs/cyanogen_Exp.$^d$_Litt..dat
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static/data/abs/cyanogen_Exp.$^d$_Litt..dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : Exp.$^d$,Litt.
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 5.63 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.99 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false
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13
static/data/abs/cyanogen_FCI_6-31+G(d).dat
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static/data/abs/cyanogen_FCI_6-31+G(d).dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : FCI,6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.58 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.87 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false
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13
static/data/abs/cyanogen_FCI_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanogen_FCI_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : FCI,\emph{aug}-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.44 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.74 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.87 _ _ false
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13
static/data/abs/cyanogen_NEVPT2_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanogen_NEVPT2_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : NEVPT2,\emph{aug}-cc-pVTZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 6.32 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.88 _ _ false
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68
static/data/data.tex
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static/data/data.tex
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\newcommand{\titou}[1]{\textcolor{purple}{#1}}
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\newcommand{\beurk}[1]{\textcolor{darkgreen}{#1}}
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\newcommand{\trash}[1]{\textcolor{purple}{\sout{#1}}}
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\newcommand{\multicolumn}{\multicolumn}
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\newcommand{\mr}{\multirow}
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\newcommand{\ra}{\rightarrow}
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\newcommand{\eg}{\textit{e.g.}}
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\newcommand{\ie}{\textit{i.e.}}
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\newcommand{\EFCI}{E_\text{FCI}}
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\newcommand{\EexCI}{E_\text{exCI}}
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\newcommand{\ESCI}{E_\text{SCI}}
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\newcommand{\EPT}{E_\text{PT2}}
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\newcommand{\PsiSCI}{\Psi_\text{SCI}}
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\newcommand{\Ndet}{N_\text{det}}
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\newcommand{\ex}[6]{$^{#1}#2_{#3}^{#4}(#5 \ra #6)$}
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\newcommand{\Td}{\%T_1}
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\newcommand{\TDDFT}{TD-DFT}
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\newcommand{\CASSCF}{CASSCF}
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\newcommand{\CASPT}{CASPT2}
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\newcommand{\NEV}{NEVPT2}
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\newcommand{\PNEV}{PC-NEVPT2}
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\newcommand{\SNEV}{SC-NEVPT2}
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\newcommand{\AD}{ADC(2)}
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\newcommand{\AT}{ADC(3)}
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\newcommand{\CCD}{CC2}
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\newcommand{\CCSD}{CCSD}
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\newcommand{\STEOM}{STEOM-CCSD}
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\newcommand{\CCT}{CC3}
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\newcommand{\EOMCCSD}{EOM-CCSD}
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\newcommand{\CCSDT}{CCSDT}
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\newcommand{\CCSDTQ}{CCSDTQ}
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\newcommand{\CCSDTQP}{CCSDTQP}
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\newcommand{\CI}{CI}
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\newcommand{\SCI}{SCI}
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\newcommand{\exCI}{exCI}
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\newcommand{\FCI}{FCI}
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\newcommand{\Pop}{6-31+G(d)}
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\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
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\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
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\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
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\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
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\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
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\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
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\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z}
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\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
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\newcommand{\IneV}[1]{#1 eV}
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\newcommand{\InAU}[1]{#1 a.u.}
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\newcommand{\InAA}[1]{#1 \AA}
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\newcommand{\MaxP}{Max($+$)}
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\newcommand{\MaxN}{Max($-$)}
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\newcommand{\pis}{\pi^\star}
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\newcommand{\Ryd}{\mathrm{R}}
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\newcommand{\Val}{\mathrm{V}}
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\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques, CNRS et Universit\'e Toulouse III - Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France}
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\newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France}
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\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
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\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}}
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& \multicolumn{14}{c}{Cyanogen}\\
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& \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{1}{c}{\AVQZ} & \multicolumn{1}{c}{\AVPZ} & \multicolumn{1}{c}{Litt.}\\
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State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^d$ \\
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\hline
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$^1\Sigma_u^-$ &6.62&6.63&6.62&6.58$\pm$0.03 &6.52&6.52&6.51&6.44$\pm$0.08 &6.39&6.40&6.32& 6.38 &6.38 &5.63\\
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$^1\Delta_u$ &6.88&6.89&6.88&6.87$\pm$0.02 &6.77&6.78&6.77&6.74$\pm$0.04 &6.66&6.67&6.66& 6.64 &6.64 &5.99\\
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$^3\Sigma_u^+$ &4.92&4.92&4.94&4.91$\pm$0.06 &4.89&4.89& &4.87$\pm$0.07 &4.90&4.89&4.88& 4.91 &4.91 &4.13\\
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$^1\Sigma_u^-[\mathrm{F}]^c$ &5.27&5.28&5.26&5.31$\pm$0.05 &5.19&5.20&5.18&5.26$\pm$0.09 &5.06&5.07&4.97& 5.05 &5.05 & \\
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\end{tabular}
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11
static/data/fluo/cyanogen_CC3_6-31+G(d).dat
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11
static/data/fluo/cyanogen_CC3_6-31+G(d).dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,6-31+G(d)
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 5.27 _ _ false
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11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pV5Z.dat
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11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pV5Z.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pV5Z
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false
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11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVDZ.dat
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11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pVDZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
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1 1 A_1 1 1 \Sigma_u^- _ 5.19 _ _ false
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11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVQZ.dat
Normal file
11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVQZ.dat
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# Molecule : Cyanogen
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# Comment :
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# code :
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# method : CC3,\emph{aug}-cc-pVQZ
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# geom :
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# DOI :
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false
|
||||
11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVTZ.dat
Normal file
11
static/data/fluo/cyanogen_CC3_\emph{aug}-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,\emph{aug}-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.06 _ _ false
|
||||
11
static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat
Normal file
11
static/data/fluo/cyanogen_CCSDTQ_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDTQ,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_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.26 _ _ false
|
||||
11
static/data/fluo/cyanogen_CCSDTQ_\emph{aug}-cc-pVDZ.dat
Normal file
11
static/data/fluo/cyanogen_CCSDTQ_\emph{aug}-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDTQ,\emph{aug}-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.18 _ _ false
|
||||
11
static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat
Normal file
11
static/data/fluo/cyanogen_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# 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_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.28 _ _ false
|
||||
11
static/data/fluo/cyanogen_CCSDT_\emph{aug}-cc-pVDZ.dat
Normal file
11
static/data/fluo/cyanogen_CCSDT_\emph{aug}-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,\emph{aug}-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.20 _ _ false
|
||||
11
static/data/fluo/cyanogen_CCSDT_\emph{aug}-cc-pVTZ.dat
Normal file
11
static/data/fluo/cyanogen_CCSDT_\emph{aug}-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDT,\emph{aug}-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.07 _ _ false
|
||||
11
static/data/fluo/cyanogen_FCI_6-31+G(d).dat
Normal file
11
static/data/fluo/cyanogen_FCI_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : FCI,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_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.31 _ _ false
|
||||
11
static/data/fluo/cyanogen_FCI_\emph{aug}-cc-pVDZ.dat
Normal file
11
static/data/fluo/cyanogen_FCI_\emph{aug}-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : FCI,\emph{aug}-cc-pVDZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 5.26 _ _ false
|
||||
11
static/data/fluo/cyanogen_NEVPT2_\emph{aug}-cc-pVTZ.dat
Normal file
11
static/data/fluo/cyanogen_NEVPT2_\emph{aug}-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
||||
# Molecule : Cyanogen
|
||||
# Comment :
|
||||
# code :
|
||||
# method : NEVPT2,\emph{aug}-cc-pVTZ
|
||||
# geom :
|
||||
# DOI :
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||||
####################### ####################### ######################################## ############# ####### ################### ##############
|
||||
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||||
1 1 A_1 1 1 \Sigma_u^- _ 4.97 _ _ false
|
||||
Loading…
Reference in New Issue
Block a user