2020-06-26 18:35:38 +02:00
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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2020-09-15 10:31:34 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-14 16:31:51 +02:00
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# article : 10.1021/acs.jpclett.9b03652
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2020-06-26 18:35:38 +02:00
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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 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
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