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

Andreas Hesselmann andreas.hesselmann at fau.de
Wed May 21 16:02:00 BST 2014

Dear Leonid,

this is related to our e-mail exchange from the summer time
last year, so check out what I wrote you then.

Best wishes,

Am Mon, 19 May 2014 01:38:30 -0700
schrieb Leonid Shirkov <leonid.shirkov at gmail.com>:

> 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.
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de

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