[molpro-user] help, CASPT2

Luis Poveda poveda.calvino at gmail.com
Fri Jan 16 19:18:12 GMT 2009

I train to calculate N2H3 system using MOLPRO 2001 at CASPT2 level (rs2),
CAS reference function and AVTZ basis set, but some convergency problem
appear for a single point calculation. Increasing the shift preventing for
intruder states do not overcome the problem. In the output information
appear the following:
"Total number of uncontracted configurations:-1092967528"
a negative number!!

when a small basis set is used, ex. VDZ, convergence is achieved, and:
"Total number of uncontracted configurations:  134464275"

any suggestions?
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