2020-02-13 15:20:35 +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 : ORCA
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2020-02-13 15:20:35 +01:00
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# method : STEOM-CCSD,aug-cc-pVTZ
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-02-14 11:23:53 +01:00
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-13 15:20:35 +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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2020-05-22 12:14:45 +02:00
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.87 _ _ false
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