[molpro-user] (no subject)
george.iitm at gmail.com
Wed Oct 9 00:45:04 BST 2013
Hi molpro users
We did a single state cas/mrci calculation.
When the calculation enters the CI stage, the reference energy obtained is
very different from the previous mcscf converged energy and this, we
believe, is unexpected. We tried with pspace card in the CI block changing
the no. of configurations in the input file. But this did not help us to
get the same reference energy as mcscf energy. Any suggestion to solve the
problem is welcome.
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