MRCI convergence problem
Michael McGuire
mcguire at cem.msu.edu
Mon Nov 25 22:21:32 GMT 2002
Dear Molpro users,
When calculating the potential energy surfaces for the 4 lowest B2
states of HF, I encounter convergence problems in the CI program at
stretched bond lengths. The program stops and prints the error message:
NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 4.
INCREASE NSTATI!
When I increase the value of NSTATI, the CI program still will not
converge. My CI input is:
CI
OCC,8,3,3,0
CORE,1,0,0,0
wf,10,3,0;
STATE,4;
I have noticed others have had this same problem, but no answers have been
posted. Any help would be greatly appreciated. Thank you.
Michael McGuire
Department of Chemistry
Michigan State University
East Lansing, MI 48824
email:mcguire at cem.msu.edu
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