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hanchunmia

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# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
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Excited State   1:   Triplet-A      -124.3330 eV    -9.97 nm  f=0.0000
      83 ->515         0.10069
      98 ->515        -0.10944
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.
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hanchunmia

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# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
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2Â¥2011-04-14 10:40:15
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hanchunmia

гæ (СÓÐÃûÆø)


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Originally posted by sealanlan at 2011-04-14 10:40:15:
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# B3LYP/6-31G td=(Triplet,nstates=1) scf=direct
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