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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
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# Molecule : Naphthalene
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# Comment :
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# code :
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# method : CCSD(T)(a)*,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) 4.38 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.66 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
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1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false
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1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true
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1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3s) 6.36 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false
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1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false
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