[molpro-user] DF-DFT-SAPT fails with PBE0 hybrid functional

Leonid Shirkov leonid.shirkov at gmail.com
Mon May 19 09:38:30 BST 2014

The paragraph 35.5 of the manual says:

"Currently only the ALDA xc-kernel is implemented for the case SAPT
This means that a corresponding SAPT calculation would be uncompatible
with hybrid-DFT
monomer orbitals/orbital energies..."

It may be the answer to my question. However, it does not explain how
the authors of the above mentioned article
managed to use PBE0 with DF.

More information about the Molpro-user mailing list