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rm Benzene CASPT2 lit.

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Mickaël Véril 2020-09-21 11:13:06 +02:00
parent 8e109f6000
commit a84c5884ec
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static/data/abs/benzene_CASPT2_double.dat
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# Molecule : Benzene
# Comment :
# code :
# method : CASPT2
# geom : CC3,aug-cc-pVTZ
# set : QUEST#2,0
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false