[molpro-user] problem with conical intersection optimization

Luis Poveda poveda.calvino at gmail.com
Tue Jan 5 19:40:46 GMT 2010


Dear Molpro users,
 In my conical intersection optimization at CASSCF/aug-cc-pVTZ, molpro
return the error message:

GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS
 Please try with segmented basis set

any suggestions to solve the problem?

regards
Poveda
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100105/c01992a7/attachment.html>


More information about the Molpro-user mailing list