[ADF-LIST] Regarding dipole moment calculation of a charged molecule

veerapandian veera.pandi33 at gmail.com
Sun Feb 11 12:36:25 CET 2018

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
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