I try to compare GAMESS and some other package, I found they define
different virtual orbital, for example, we try to use GVB to calculate
the O2 molecule with D4H, the open shell is 1 Pi_g which is two Eg
orbital within D4H, in Gamess, the first virtual orbital is A1_g, in
other package, they use A2_u which corresponds to the 2 Sigma_u next
to 1 Pi_g, which one is right? Or I misunderstand anything?
Thanks a lot! |
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