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Electrostatic potential of a molecule
Date: 2020/05/27 17:48
Name: Kelvin

Dear OpenMX,

I'm interested to compute an electrostatic potential for a molecule (e.g. https://chemicalalgos.files.wordpress.com/2014/04/ekran-resmi-2014-04-29-15-28-42.png), and I've been studying some of the past threads in the forum:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2398
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=1587

I think I need to obtain v0-vxc0 in a calculation with scf.ProExpn.VNA off (where v0 is the KohnSham potential and vxc0 is the exchange-correlation potential). OR should I just obtain vhart?
I'd be grateful if someone could advise.

Thank you.

Regards,
Kelvin
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Re: Electrostatic potential of a molecule ( No.1 )
Date: 2020/06/10 17:07
Name: T. Ozaki

Hi,

For that purpose, you can use either (v0-vxc0) or vhart.
The difference between them might be found in the vicinity of nucleus postions.

Regards,

TO
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