[Pw_forum] How to get atomic partial charge for MD

[naivebamboo Huang]

Paolo,

   Thanks. I tried the charges produced by Mulliken analysis and found I 
couldn't get correct crystal structure. The resulting electrostatic 
interaction is too strong, comparing with the van der Waals interaction in 
the structure. So I would try bader analysis.

Baoling




>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] How to get atomic partial charge for MD
>Date: Tue, 13 Feb 2007 16:22:09 +0100
>
>
>On Feb 13, 2007, at 16:03 , Konstantin Kudin wrote:
>
>>  By the way, is "naivebamboo" an actual name, or, at least,
>>a nickname? :-)
>
>or maybe, just the translation of "Baoling" ?
>
>>  Anyways, back to the topic, since there is some value in answering
>>questions that might be of interest to others.
>
>or in pointing to previous answers, since this is not the first time
>this issue is raised: there are some in the archives of pw_forum,
>both for Lowdin/Mulliken charges and for Bader analysis.
>
>Paolo
>---
>Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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