[molpro-user] SAPT(CCSD) job restart

Tatiana Korona tania at tiger.chem.uw.edu.pl
Thu Jan 30 17:08:31 GMT 2014

Dear Leonid,

I have not finished to program the restart trick for exchange-dispersion (for 
which the CCSD propagator should be represented in a mixed AO AO/ AUX ORB 
representation), so the answer to your question is unfortunately NO.

For dispersion alone it is possible to restart by adding numbers of first and 
last auxiliary orbital after the lines "monomer=1" and "monomer=2", e.g.


and by adding the line


before the final sapt calculation of dispersion. By saying that aux_first=281.1 
we mean that the file A.chipro ends with the response for the auxiliary orbital 
280.1 and that e.g. one should clean manually nonfinished printing of 281.1, if 

Best wishes,


  On Wed, 29 Jan 2014, Leonid Shirkov wrote:

> Dear Colleagues,
> I was trying to calculate the CCSD dispersion energy (as a part of
> SAPT(CCSD)) for some small complex using inputs from the Molpro
> testjobs directory.
> The calculations are rather time consuming and Molpro creates huge
> files like jobnameA.xchipro and jobnameB.xchipro.
> Is there any way to use the files to restart the job once it was interrupted?
> Regards,
> Leonid
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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.'
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