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

cwang at mappi.helsinki.fi cwang at mappi.helsinki.fi
Sun May 10 21:30:05 BST 2009

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

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
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
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