[molpro-user] Hard limits on CAS space sizes?
Dr Seth OLSEN
s.olsen1 at uq.edu.au
Tue May 24 01:36:19 BST 2005
I'm doing CASSCF on a molecule with 274 contracted basis functions and 126 electrons. I would like to perform a CAS(18,18) calculation on this molecule, averaged over the two lowest states. I'm working on an SMP box with 8 processors and 30GB of ram. So far I have not had much luck with the calculation, which quits very soon after calling MULTI, before the calculation apparently starts in earnest. Am I running into a hard-coded limit in molpro? If so, can I recompile and get around the limit?
The error I get reads:
CURRENT STACK: MAIN
Which is not very descriptive. I appear to have plenty of scratch space, but this would not appear to be the problem anyway b/c I get the same error running direct. I note that the error is not your usual 'not enough memory error' either. This makes me think that there may be a deeper issue. Am I correct in this? Is this calculation out of reach?
Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
The University of Queensland
Qld 4072, Brisbane, Australia
tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
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