2020-10-05 17:30:21 +02:00
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# Molecule : Pyrrole
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# Comment :
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# code :
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2020-11-09 10:53:26 +01:00
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# method : EOM-MP2,aug-cc-pVTZ
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2020-10-27 17:26:26 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-10-05 17:30:21 +02:00
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# set : QUEST#3,2
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2020-10-12 17:22:27 +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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2020-10-05 17:30:21 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2020-11-09 10:53:26 +01:00
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.54 _ _ false
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2020-10-05 17:30:21 +02:00
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false
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2020-11-09 10:53:26 +01:00
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.51 _ _ false
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2020-10-05 17:30:21 +02:00
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
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