[molpro-user] A question about SAPT_ICPKS option in molpro

cong.wang cong.wang at helsinki.fi
Tue Mar 9 15:56:24 GMT 2010

Dear everyone,


  Excuse me, I have a question about the SAPT_ICPKS option in molpro 2009.
According to the manual,
SAPT_ICPKS     Switch between iterative (=1) and non-iterative (=0) solution
of coupled-perturbed Kohn-Sham equations (default 0)

Seems this is for Kohn-Sham calculations. But in three examples in section
32.6, the icpks=1 is setup for HF-SAPT calculation. Does this option also
affect for HF-SAPT? I tried to set icpks=0 for the HF part of examples
32.6.1 and 32.6.3, the same results are obtained...

Thank you very much in advance
Best regards
Cong Wang

Ph. D. Student
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
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