[molpro-user] WARNING: exit with wrong ci vector!!

[Terry Frankcombe]

When performing CASSCF calculations on linear triplet NCN (with one long
bond) 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?


-- 
Dr Terry Frankcombe
Physical Chemistry, Department of Chemistry
Göteborgs Universitet
SE-412 96 Göteborg Sweden
Ph: +46 76 224 0887   Skype: terry.frankcombe
<terry at chem.gu.se>