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** mcscf energy with different numbers of roots **
mark huntress

markmh@bgsu.edu

I am running mcscf with xmcqdpt2, with 3 roots. Then I decided to do calculations with 2 and 5 roots, using the same orbitals from the original run, that I knew were good (I used moread, and the $vec group at the end). So when I ran the 2 root job, I only changed NSTATE=2, WSTATE(1)=1, 1 and KSTATE(1)=1, 1. The rest of the input was the same as the 3 root job, with the orbitals at the end. But I used inorb=0 for all cases. Depending on the number of roots I use, I get different xmcqdpt2 energies, but identical mcscf energies. Am I doing something wrong? How is it that the mcscf energies are identical, no matter how many states I include?

Sat Jul 9 '11 11:31pm

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