CCL: Is CASSCF appropriate for study of PES?
- From: Yingbin Ge <yingbin.ge%%gmail.com>
- Subject: CCL: Is CASSCF appropriate for study of PES?
- Date: Sat, 19 Nov 2005 15:59:17 -0600
I am studying the PES of a small molecule and wondering
whether CASSCF or CASPT2//CASSCF is an appropriate
method for the PES study since these methods are not
size consistent thus not good at calculating the dissociation
energies accurately. Another downside of using CAS is that there
is no easy way of consistently choosing virtual orbitals into the
for molecules with only sigma bonds and lone pair electrons.
Any comments please?
Thanks a lot!