[molpro-user] UNITED PAIR DOMAINS

[Ricardo Mata]

Dear Attila,

The program is complaining the fact that you have too many domains.
You can solve the problem by running "configure", and increasing the
number of maximum valence orbitals when prompted. You will have to
recompile Molpro afterwards.

however...

... before you do this, check whether the domains "make sense" for the
molecule you are computing. It might be that some of the domains
spread throughout large regions of the molecule. This happens
frequently in aromatic systems. If this is the case, you might want to
follow some of the indications in the manual regarding the domain
definition (like the domsel keyword) or the localization procedure
(delete some of the functions in the Pipek-Mezey localization
procedure).

Best regards,
Ricardo


On Tue, Jan 13, 2009 at 7:00 AM, Attila Bende <attlbende at gmail.com> wrote:
> Dear All!
>
> I would appreciate if somebody could help me, regarding on the
> following error message.
>
> ___________
>
>  Number of strong pairs:         785
>  Number of close pairs:          433     Rmin=      2.568
>  Number of weak pairs:          2527     Rmin=      4.108
>  Number of distant pairs:       2713     Rmin=      8.010
>  Number of very distant pairs:    97     Rmin=     15.058
>
>  Using   3 processors for pair domains. ntask=   6458  ngroup=   41
> minbatch=    1  maxbatch=  512
>
>  Average pair domain sizes:       75    (strong pairs:  98, close
> pairs:  78, weak pairs:  86, distant pairs:  57)
>
>  Smallest S-eigenvalue of domains:  0.2800D-04   Pair: 596  Symmetry: 1
>
>  United MP2 domains:   min:  739  max:  764  average:  764
>
>  CPU-time for pair domains:            18.85 SEC
>
>  ERROR: TOO MANY UNITED PAIR DOMAINS (>****) PLEASE INCREASEMXDOM IN
> COMMON CLOCAL
> ____________________________________________
>
> I could not found any useful indication in the molpro manual for this error.
> The molecular binary system is quite large, is about 78 atoms.
>
> Thanks
> Attila
>
> --
> Dr. Bende Attila (PhD)
> Senior Researcher III
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.71-103, C.P.700
> Cluj-Napoca, R-400293, Romania
> Phone:+40-264-584037, ext. 216, 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
> ***********************************************************************
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>