[molpro-user] SAPT in monomer basis

Tatiana Korona tania at tiger.chem.uw.edu.pl
Wed Oct 30 17:10:33 GMT 2013

Dear Attila,

It is not possible to run DFT-SAPT in a monomer-centered basis (MCBS) in Molpro. 
If you have sufficiently small molecules, you can try to use my version of SAPT, 
where MCBS and MCBS+ are allowed, see


However, it is generally not a good idea to use MCBS in SAPT calculations. The 
problem is that unless you use a really huge monomer basis, the second monomer 
uses to some extent ghost orbitals on the first monomer and vice versa. SAPT 
components calculated in MCBS are usually too small in absolute value (see e.g. 
papers of Szalewicz and collaborators, some examples are given also in my 
papers, see the link above). You can see from those examples that second-order 
corrections perform especially poorly in MCBS, and unfortunately these 
corrections are the most expensive in terms of the computational resources.

Best wishes,


On Sat, 26 Oct 2013, Attila Bende wrote:

> Dear Molpro users,
> Can I run the monomer calculations in their monomer basis set in the SAPT
> module of Molpro?
> I tried it, but I got an error:
> Transform atomic integrals
> ==========================
> 117    0    0    0    0    0    0    0
> GLOBAL ERROR fehler on processor   0
> Thanks in advance
> Attila
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.65-103, C.P.700
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> Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
> e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
> Web: http://www.itim-cj.ro/~bende/index.html
>         http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

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