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Re: Minimum number of NSTATE required in MCSCF calculation

Solntsev Pasha

Dear Patrick.

Please, provide head part of you input file. We have no idea what your are trying to do. As a results people will not be able to help you.


On Mon Oct 8 '12 6:46pm, Patrick SK Pang wrote
>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.



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