Posted by Per-Olof Widmark on February 21, 2002 at 07:25:36:
In Reply to: CASPT2 geometry optimizations posted by Albert Solé on February 20, 2002 at 18:50:44:
: I would like to know if MOLCAS version 5.2 allows to perform molecular
: geometry optimizations at the CASPT2 level of theory, despite analytical
: energy gradients at this level have not been implemented yet.
: Thanks in advance for your help.
No. We have discussed to implement numerical gradients at all levels where analytical
gradients are not implemented. When this will be a reality we currently can not say.
Post a Followup