[molpro-user] problem with quadrupole basis set
george.iitm at gmail.com
Mon May 23 17:01:22 CEST 2016
Dear molpro users
I am doing mrci calculation to generate potential energy surface for o2h+
using dunning's cc-pvtz and cc-pvqz basis. I am sucessful with cc-pvtz in
computing lowest five electronic states including ground state. However, I
fail in doing the same calculation with quadrupole basis. I tried with
changing states to be calculated, and also changing pspace at state average
mcscf level requesting more states but nothing helps in solving the
problem. The error message at ci level is the ci ref. vector does not
overlap with ...
Is there anyway to overcome this problem? The error message seems to be
usual one. I would be grateful if someone gives me some suggestion to try.
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