[molpro-user] CASSCF and MRCI

[Kirk Peterson]

You could try doing what the program suggests and increasing the  
nstati parameter, e.g.,
option,nstati=2

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.

-Kirk

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
>
> {casscf
>  closed,25,8
>  occ,25,11
>  wf,70,1,0}
> {MRCI,
> 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
>
>
>         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
>