[molpro-user] Disk space in EOM-CCSD

Dr. Seth Olsen s.olsen1 at uq.edu.au
Wed Apr 19 15:10:13 BST 2006

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?




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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