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Add data for cyanoacetylene for QUEST#3
This commit is contained in:
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commit
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14
static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat
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static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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^- _ 6.02 _ _ false
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1 1 A_1 1 1 \Delta _ 6.29 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false
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1 1 A_1 1 3 \Delta _ 5.35 _ _ false
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static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pV5Z.dat
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static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pV5Z.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.06 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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14
static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.92 _ _ false
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1 1 A_1 1 1 \Delta _ 6.17 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false
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1 1 A_1 1 3 \Delta _ 5.28 _ _ false
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14
static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVQZ.dat
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static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.79 _ _ false
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1 1 A_1 1 1 \Delta _ 6.06 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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14
static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanoacetylene_CC3_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.80 _ _ false
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1 1 A_1 1 1 \Delta _ 6.08 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
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1 1 A_1 1 3 \Delta _ 5.22 _ _ false
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12
static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat
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static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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^- _ 6.02 _ _ false
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1 1 A_1 1 1 \Delta _ 6.29 _ _ false
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12
static/data/abs/cyanoacetylene_CCSDTQ_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_CCSDTQ_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.91 _ _ false
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1 1 A_1 1 1 \Delta _ 6.17 _ _ false
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14
static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat
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static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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^- _ 6.04 _ _ false
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1 1 A_1 1 1 \Delta _ 6.31 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
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1 1 A_1 1 3 \Delta _ 5.34 _ _ false
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static/data/abs/cyanoacetylene_CCSDT_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_CCSDT_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.92 _ _ false
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1 1 A_1 1 1 \Delta _ 6.19 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false
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1 1 A_1 1 3 \Delta _ 5.27 _ _ false
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14
static/data/abs/cyanoacetylene_CCSDT_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanoacetylene_CCSDT_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.81 _ _ false
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1 1 A_1 1 1 \Delta _ 6.09 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false
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1 1 A_1 1 3 \Delta _ 5.21 _ _ false
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12
static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat
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static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : Exp.$^b$,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^- _ 4.77 _ _ false
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1 1 A_1 1 1 \Delta _ 5.48 _ _ false
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14
static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat
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static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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^- _ 6.02 _ _ false
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1 1 A_1 1 1 \Delta _ 6.28 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
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1 1 A_1 1 3 \Delta _ 5.32 _ _ false
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14
static/data/abs/cyanoacetylene_FCI_\emph{aug}-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_FCI_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.84 _ _ false
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1 1 A_1 1 1 \Delta _ 6.14 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.41 _ _ false
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1 1 A_1 1 3 \Delta _ 5.20 _ _ false
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14
static/data/abs/cyanoacetylene_NEVPT2_\emph{aug}-cc-pVTZ.dat
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static/data/abs/cyanoacetylene_NEVPT2_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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^- _ 5.78 _ _ false
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1 1 A_1 1 1 \Delta _ 6.10 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false
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1 1 A_1 1 3 \Delta _ 5.19 _ _ false
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12
static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat
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static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : Th.$^a$,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^- _ 5.46 _ _ false
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1 1 A_1 1 1 \Delta _ 5.81 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat
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static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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 A'' _ 3.70 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVDZ.dat
Normal file
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static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVDZ.dat
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# Molecule : Cyanoacetylene
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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 A'' _ 3.60 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVQZ.dat
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static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVQZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.54 _ _ false
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11
static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVTZ.dat
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static/data/fluo/cyanoacetylene_CC3_\emph{aug}-cc-pVTZ.dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.54 _ _ false
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11
static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat
Normal file
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static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
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1 1 A_1 1 1 A'' _ 3.70 _ _ false
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# Molecule : Cyanoacetylene
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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_fluo %T1 f is unsafe
|
||||||
|
1 1 A_1 1 1 A'' _ 3.60 _ _ false
|
11
static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat
Normal file
11
static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.72 _ _ false
|
11
static/data/fluo/cyanoacetylene_CCSDT_\emph{aug}-cc-pVDZ.dat
Normal file
11
static/data/fluo/cyanoacetylene_CCSDT_\emph{aug}-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.62 _ _ false
|
11
static/data/fluo/cyanoacetylene_CCSDT_\emph{aug}-cc-pVTZ.dat
Normal file
11
static/data/fluo/cyanoacetylene_CCSDT_\emph{aug}-cc-pVTZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.56 _ _ false
|
11
static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat
Normal file
11
static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.67 _ _ false
|
11
static/data/fluo/cyanoacetylene_FCI_\emph{aug}-cc-pVDZ.dat
Normal file
11
static/data/fluo/cyanoacetylene_FCI_\emph{aug}-cc-pVDZ.dat
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.59 _ _ false
|
@ -0,0 +1,11 @@
|
|||||||
|
# Molecule : Cyanoacetylene
|
||||||
|
# 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 A'' _ 3.50 _ _ false
|
Loading…
Reference in New Issue
Block a user