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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 : CCSD(2),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 Oscillator strength 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) 4.82 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
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1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
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1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true
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1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true
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1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true
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1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true
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1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true
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1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true
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