[molpro-user] Disk space in EOM-CCSD

[Dr. Seth Olsen]

Hi Molpro-Users,

I have run into a problem running a direct EOM-CCSD calculation.  I have 
set 'gdirect', but the calculation is still exceeding my disk space 
limit of 40gb.  The system in question is large (>250 contracted 
functions and 126 electrons), but if the calculation is running in 
direct mode, I would not have thought >40gb of disk were necessary.  
Does EOM-CCSD (or even CCSD) run in direct mode in molpro?

Cheers,

Seth

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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