CCL: Is CASSCF appropriate for study of PES?

[Yingbin Ge <yingbin.ge%%gmail.com>]

Hi CCLers,

 

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 active space

for molecules with only sigma bonds and lone pair electrons.

 

Any comments please?

 

Thanks a lot!

Yingbin