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Add cyanoacetylene
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static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
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static/data/abs/cyanoacetylene_CASPT2(8,8)_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 : CASPT2(8,8),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^- _ 6.00 _ _ false
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1 1 A_1 1 1 \Delta _ 6.26 _ _ 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 _ 5.30 _ _ false
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static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
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static/data/abs/cyanoacetylene_CASPT2(8,8)_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 : CASPT2(8,8),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^- _ 5.86 _ _ false
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1 1 A_1 1 1 \Delta _ 6.13 _ _ 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 _ 5.21 _ _ false
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : PC-NEVPT2(8,8),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^- _ 5.93 _ _ false
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1 1 A_1 1 1 \Delta _ 6.22 _ _ 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 _ 5.28 _ _ false
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : PC-NEVPT2(8,8),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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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : SC-NEVPT2(8,8),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^- _ 5.98 _ _ false
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1 1 A_1 1 1 \Delta _ 6.27 _ _ false
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1 1 A_1 1 3 \Sigma^+ _ 4.51 _ _ false
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1 1 A_1 1 3 \Delta _ 5.31 _ _ false
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# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : SC-NEVPT2(8,8),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^- _ 5.83 _ _ 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^+ _ 4.49 _ _ false
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1 1 A_1 1 3 \Delta _ 5.23 _ _ false
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