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13 lines
866 B
Plaintext
13 lines
866 B
Plaintext
# Molecule : $\beta$-Dipeptide
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# Comment :
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# code :
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# method : CCSDR(3),cc-pVQZ
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# geom : MP2,6-31G*
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# set : QUEST#6,0
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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^\prime 7 1 A^\prime (\mathrm{CT}) 8.59 _ _ false
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1 1 A^\prime 10 1 A^{\prime\prime} (\mathrm{CT}) 9.08 _ _ false
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