[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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