Cell size in GEO OPT for a cluster or molecule

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Niharendu Choudhury

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Sep 17, 2022, 2:53:41 AMSep 17
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Dear all,
Greetings to all from Mumbai, India.
What should be the cell size relative to cluster/molecule size
when GEO OPT is carried out using CP2K. Any thumb rule?

Niharendu Choudhury


Matt Watkins

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Sep 23, 2022, 10:33:06 AMSep 23
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You want to have all the electron density decaying to ~0 around the molecule before it repeats, normally requires about 5A of space beyond the atom position. You want the cell to be large enough that there are no major electrostatic interactions between images. 15A^3 is normally quite sufficient - bigger if your molecule is bigger.
You can also run non-periodically using psolver wavelet and periodic none n the poisson section and periodic none in you cell section.
Matt

Niharendu Choudhury

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Sep 23, 2022, 1:00:58 PMSep 23
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Dear Dr. Watkins,
Thanks for your advice. Is there any standard input file available?

Regards
N Choudhury

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---------------------------------------------------------
Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
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Official email: nih...@barc.gov.in
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