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Re: Minimum number of NSTATE required in MCSCF calculation

Solntsev Pasha
solntsev@univ.kiev.ua


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.

Best.
Pavel.


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