2020-02-13 14:00:34 +01:00
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# Molecule : Diacetylene
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : Molpro
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2020-02-13 14:00:34 +01:00
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# method : SC-NEVPT2(8,8),aug-cc-pVTZ
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2020-02-14 11:23:53 +01:00
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# geom : CC3/aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-13 14:00:34 +01:00
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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^- _ 5.39 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.67 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.82 _ _ false
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