[molpro-user] CASSCF and MRCI
kipeters at wsu.edu
Thu Dec 21 18:58:48 GMT 2006
You could try doing what the program suggests and increasing the
nstati parameter, e.g.,
but often this means that your casscf calculation has converged to a
local minimum. Perhaps
try a better initial guess for your casscf and see if you can't find
the proper ground state.
On Dec 21, 2006, at 9:03 AM, Ashwani Kumar Tiwari wrote:
> Dear All,
> I am trying to do CASSCF and MRCI calculation for SF6 molecule using
> follwing keywords
> core 20,5}
> Program shows the following error
> NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE
> VECTOR 1.
> INCREAS NSTATI!
> OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
> 1 -0.0241235
> ERROR EXIT
> Could anyone suggest me what should I do?
> thanking you in anticipation
> Ashwani Kumar Tiwari
> Research Scholar
> C/O Prof. N. Sathyamurthy
> Department of Chemistry
> IIT Kanpur
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