2020-07-23 17:27:44 +02:00
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# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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2020-09-01 17:39:29 +02:00
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# geom : CC3/cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#5,0
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2020-07-23 17:27:44 +02:00
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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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2020-07-23 17:27:44 +02:00
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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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2020-08-13 11:00:49 +02:00
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true
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2020-08-13 11:00:49 +02:00
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true
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2020-09-21 17:03:58 +02:00
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false
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2020-08-13 11:00:49 +02:00
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false
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2020-09-21 17:03:58 +02:00
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1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
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2020-08-10 11:51:31 +02:00
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ true
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ true
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