2019-12-18 16:52:13 +01:00
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# Molecule : Acetylene
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# Comment :
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2019-12-18 19:32:28 +01:00
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# code : MRCC
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2020-09-09 13:31:44 +02:00
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# method : TBE(Full),CBS
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2019-12-18 19:28:00 +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#1,0
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2019-12-18 16:52:13 +01:00
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2020-09-22 10:05:05 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
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2019-12-18 16:52:13 +01:00
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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) 7.10 96.5 _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.44 93.3 _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.56 99.2 _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 99.0 _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 98.8 _ false
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