My Community

I would like to calculate the dipole moment of a system consisting of a small molecule adsorbed on a metal surface, along its third lattice vector.

First I optimized the surface+molecule system. Then I tried to calculate the dipole moment of the optimized configuration using the converged wave function (WAVECAR from optimization process) as input. If I use the keywords:
IDIPOL = 3
LDIPOL = .TRUE.
I get a different value of dipole moment than if I just use:
IDIPOL = 3

Why are the two values different and which of the two values is more accurate? Are there any other keywords that I should include in this calculation?

Thank you very much for your help!

Have a look at the posting: http://cms.mpi.univie.ac.at/vasp-forum/ ... .php?4.870

There LDIPOL=T/F options are discussed. Also
see http://cms.mpi.univie.ac.at/vasp/vasp/node136.html
and http://www.quantumchemistry.net/Experie ... 2/161.html (1 Debye=0.2 e A)
<span class='smallblacktext'>[ Edited Tue Aug 08 2006, 07:30AM ]</span>