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

Leonid Shirkov leonid.shirkov at gmail.com
Mon Jun 2 13:19:12 BST 2014

Dear Professor Hesselmann,

thank you very much for your answer.

I hope you will not mind me quoting your email here, since it may be
interesting for other people.

"in DF-DFT-SAPT the xc kernel is implemented only with local xc functionals,
so if you want to use the PBE0 functional in conjunction with DF-SAPT
you have to use a local exact exchange potential. An example is
provided in the examples directory of Molpro.
As regards the fitlevel, as far as I know it is just for testing
purposes and it should usually be set to the largest number."

My misunderstanding might stem from the notations used in the
above-mentioned article (Phys. Chem. Chem. Phys., 2007, 9, 1680–1687).
The manual gives an example for a functional called "lpbe0"
while in the article they use both "pbe0" and "lpbe0" with
DF-DFT-SAPT. Would it possible to get a sample input for the
functional named "pbe0" in the article?
The manual gives a sample for "pbe0" only for DFT-SAPT with no DF.

I have experienced another problem with DFT-SAPT (no DF). In order not
to multiply the threads on the forum, I am attaching the output with
the error
(tgz archive file). It appears when I try to use local xc functional
withoug DF for some dimers for some SAPT corrections in some basis
sets. It just gives "NaN"
value for some geometries, though for other it seems to work well.  I
tried to use denser thresholds, but the results were the same.

Best regards,

On Wed, May 21, 2014 at 5:02 PM, Andreas Hesselmann
<andreas.hesselmann at fau.de> wrote:
> 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,
> Andreas
> 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.
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
> --
> ---------------------------------------------------
> 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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> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
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