[molpro-user] Disk space in EOM-CCSD (fwd)

[Tatiana Korona]

Dear Seth,

One more thing: "direct" works only for symmetry 1 for EOM-CCSD,
therefore, if one wants to obtain states of other symmetries,
one should put NOSYM option in the geometry.


Best wishes,

Tatiana

On Wed, 19 Apr 2006, Dr. Seth Olsen wrote:

> 
> 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
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