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31 lines
3.3 KiB
Plaintext
31 lines
3.3 KiB
Plaintext
# Molecule : Naphthalene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom : CC3/cc-pVTZ
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
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1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
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1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true
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1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true
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1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true
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1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true
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1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true
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1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true
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