Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: mcscf energy with different numbers of roots

Alex Granovsky


there is nothing wrong with your calculations.

You was getting identical MCSCF energies because MCSCF stage
of calculations was identical in all three cases. Naturally,
with constant state-averaging, the energies of MCSCF or CI
states do not depend on the number of requested states.

Note, the state-averaging of MCSCF runs is controlled by
wstate array of the $det input group (using aldet code) or
the $gugdm2 group (guga code). The wstate and avecoe arrays
of $xmcqdpt group are only used to control state-averaging
in constructing semi-canonical Fock orbitals and orbital
energies for PT.

Hope this helps.

Alex Granovsky

On Sat Jul 9 '11 11:31pm, mark huntress wrote
>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?

[ Previous ] [ Next ] [ Index ]           Sun Jul 10 '11 11:42am
[ Reply ] [ Edit ] [ Delete ]           This message read 859 times