Posted by mark huntress on June 25, 2010 at 00:00:50:
In Reply to: CASPT2: non-symmetrized off-diagonal elements of the effective Hamiltonian posted by Marcin Andrzejak on June 13, 2010 at 22:47:21:
Sorry, cannot help, but I would also like to know this, and would like to state that if anyone can answer it would be highly appreciated. I was told that this was something that molcas 6 did automatically, so there must be some way to do it in the current version...?