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Minimum number of NSTATE required in MCSCF calculation

Patrick SK Pang
pangsiukwong@gmail.com


Dear all,

When I am interested in the ground state of a molecule (charge=0 and spin multipicity=1), I specify ISTATE=1 and NSTATE=1, and the calculation can successfully completed.
However, when I want to calculate the 1st excited state a molecule (charge=0 and spin multipicity=1), I specify ISTATE=2, NSTATE=2, WSTATE=0,1, and an error appears due to the wrong number of NSTATE. Then, I change to NSTATE=3, and the calculation can proceed.
Why?

Regards,

Patrick


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