[molpro-user] problem with scs-mp2 calculation

Gerald Knizia knizia at theochem.uni-stuttgart.de
Fri Mar 27 15:42:43 GMT 2009

On Thursday 26 March 2009 17:48, aditya chhikara wrote:
> I'm trying to run an MP2 calculation with Molpro. However, I seem to keep
> running out of harddisk space. This seems a little strange to me since I've
> run the same calculations with Turbomole and Gaussian03 and they run fine.

The way you wrote the input, MOLPRO will do a conventional calculation and 
write all integrals to disk. For this kind of calculation you're much better 
off with df-hf and df-mp2 (just exchange the keywords).

If you insist on precalculating the integrals, you should check if you have 
set up the TMPDIRs correctly. The actual location where data is written is 
printed at the very top of the MOLPRO output.
Gerald Knizia

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