2020-02-09 14:04:10 +01:00
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# Molecule : Diacetylene
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# Comment :
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# code :
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2020-09-09 13:31:44 +02:00
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# method : TBE,aug-cc-pVTZ
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#3,0
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2020-02-09 14:04:10 +01:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-02-09 14:04:10 +01:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2021-10-27 17:04:56 +02:00
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1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false
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