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 14:34:16 -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. Another downside of using CAS is that there
is no good way of choosing virtual orbitals into the active space.
Thanks a lot!