Posted by Roland Lindh on January 12, 2009 at 16:40:01:
In Reply to: conical intersections - branching space posted by J. M. Anglada and J. M. Bofill on December 17, 2008 at 16:54:03:
Hi,
currently there is no way to get that in MOLCAS. For SCI it is there and it is simply the gradient difference vector, which as it is not you would have to compute by hand from the individual states nuclear gradients.