[ADF-LIST] ADFlist Digest, Vol 46, Issue 4

Marcel Swart marcel.swart at gmail.com
Sun Feb 11 13:34:03 CET 2018

The dipole is defined according to origin as it is given in the output file.
Depending on symmetry it might have shifted. 
But with SYMMETRY NOSYM you can determine it yourself.

Marcel

> On 11 Feb 2018, at 13:21, adflist-request at scm.com wrote:
> 
> Dear ADF users,
> 
> I am calculating dipole moment for a cluster (figure attached, four
> molecules  bound to Li+) with positive charge.
> 
> After optimization, I see this "Since the molecule is NOT NEUTRAL, the
> dipole moment depends on the choice of origin"  after dipole value in the
> output file.
> 
> My question is,
> How the choice of origin is defined in ADF?
> Does ADF use center of mass in default for dipole calculation?
> Can we define the choice of origin in ADF?
> 
> Any explanations would be great.
> 
> Thank you in advance
> 
> 
> Best regards,
> 
> Veerapandian Ponnuchamy


Marcel Swart FRSC FYAE, Prof. Dr.
ICREA Research Professor at University of Girona
Chair of the Young Academy of Europe
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ Maria Aurèlia Capmany i Farnés, 69
17003 Girona, Spain

www.marcelswart.eu <http://www.marcelswart.eu/>
marcel.swart at gmail.com <mailto:marcel.swart at gmail.com>

vCard
addressbook://www.marcelswart.eu/MSwart.vcf <addressbook://www.marcelswart.eu/MSwart.vcf>
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