[molpro-user] Too many operator domains during LCCSD calculation

[cwang at mappi.helsinki.fi]

Dear Bende!

   Many thanks for your reply.....

   When using your input, unfortunately the output file terminates at

*************************
  idoma too small in merge_dom. Increase mxdomo

  GA ERROR fehler on processor   0
  *************************

maybe I have to follow the suggestion from Mitrushchenkov, modify the  
source code and recompile molpro...


Best regards
Cong Wang

Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND


Quoting "Attila Bende" <attlbende at gmail.com>:

> Dear Wang!
>
> Using the cc-pVTZ basis set for the Phenothyazine dimer I got the same error.
> I found that the aromatic rings are not properly took into account.
> So, you have to use MERGEDOM keyword
>
> I use this:
>
> {locali,pipek
> pipek,method=3}
> {df-lmp2,df_basis=vtz,npasel=0.03,locmethod=3,mergedom=2}
>
> Maybe it helps you
> Attila
>
> --
> Dr. Bende Attila (PhD)
> Senior Researcher III
>
> ***********************************************************************
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>          http://www.researcherid.com/rid/A-6539-2008
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>
>