[molpro-user] (no subject)
kipeters at wsu.edu
Wed Oct 9 17:54:24 BST 2013
Could you attach the relevant output file? Otherwise it is pretty difficult to troubleshoot what might be going on.
On Oct 8, 2013, at 4:45 PM, george <george.iitm at gmail.com> wrote:
> 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.
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user