[molpro-user] {SPAM}? EXCESSIVE GRADIENT IN CI
Pradeep Kumar
chem.prad at gmail.com
Sat Jan 2 07:33:11 GMT 2010
When performing CASSCF calculations I'm getting lots of:
WARNING: exit with wrong ci vector!!
as the iterations progress. The starting orbitals are from a previous,
frozen core CASSCF calculation that converged happily. Ultimately the
job crashes with:
EXCESSIVE GRADIENT IN CI
What is the wrong vector message about, and any suggestions to get
around it?
With regards
Pradeep Kumar
IIT kanpur
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