MP2 polarizability calculation

1

Hi,

I recently need to use MP2 to calculate polarizabilities of some molecules. I am wondering if there is a way to use MP2 calculate the orbital non-relaxed polarizability? Thanks a lot!

Best,

Yang

2

Hi, Yang,

You can kill the orbital relaxation by setting this keyword to false.

Good luck!

Andy.

3

We don’t have MP2 dynamic polarizabilities implemented in psi4. Of course, you can calculate the static polarizabilities using finite difference. MP2 level response properties are usually only slightly better than SCF as the pole structure of the MP2 response function is identical to SCF.

4

A post was split to a new topic: SCF Static Polarizability