[molpro-user] CCSD(T) memory problem

[Andy May]

Berkay,

A megaword is not the same as a megabyte, please see:

http://www.molpro.net/pipermail/molpro-user/2010-April/003723.html

for details.

Molpro 2009.1 is no longer supported. All 2009.1 licensees have access 
to 2010.1 at no extra cost, so I recommend to upgrade your installation 
if possible.

Best wishes,

Andy

On 22/01/13 11:08, sutay at itu.edu.tr wrote:
> Dear molpro users,
>
> i am studying a CCSD(T) computation for a system which is a van der
> waals complex including tetracene and iodine molecules with total number
> of electrons as 334. I assigned ecp46mwb basis for iodine atom and vdz &
> avdz basis sets for H and C respectively to supply the balance.
>
> my problem is that the CCSD(T) computation is not being completed each
> time i try. I defined 1000 MW memory and using 2 CPUs, so it means
> approximately 1000 MW * 2 = 2000 MB = 2 GB disk space and molpro
> (vs.2009.1) allocates 2 GB memory for each CPU.
>
> i should compute the interaction energies for a series of points to
> perform a potential energy scan, but the job stops after MP2 is
> completed and 24-25 iteration steps are done before CCSD(T) part is
> completed.
>
> i need some suggestions to overcome this problem. Maybe, is there any
> way to resume the job? or anything else.
>
> regards
> Berkay
>
>
>
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