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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
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# Molecule : Benzene
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# Comment :
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# code :
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# method : SCS-CC2,aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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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_{1g} 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false
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1 1 A_{1g} 1 1 E_{1g} (\mathrm{R};\pi \rightarrow 3p) 6.54 _ _ false
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1 1 A_{1g} 1 1 A_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false
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1 1 A_{1g} 1 1 E_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.14 _ _ false
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1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_{1g} 1 3 E_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_{1g} 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false
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