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Re: Very high memory requirement for BSSE calculations.

Siddheshwar Chopra
sidhusai@gmail.com


Dear All,
Is command "DELTOR=90" helpful in this case? Any help please. I need to find its solution.

Regards,

On Fri Feb 9 '18 10:29am, Siddheshwar Chopra wrote
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>Dear All,
>I am facing this issue while performing BSSE calculations. The sample size is around 50 atoms, constituting of 3 different atoms. When adding ghost atoms and using NZVAR, for performing BSSE calculations; there is suddenly a very high memory requirement. Point to be noted is that the same sample was optimized and hessian done, with far lesser memory requirement.
>IS this normal? I am unable to perform BSSE due to this issue. Someone please help me.
>If there is any way this memory requirement can be reduced, either through the FIREFLY code or any commands, it will be of great help.

>Kind Regards,


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