[DFTB-Plus-User] point charges
balint.aradi at bccms.uni-bremen.de
Fri May 24 15:21:42 CEST 2013
On 05/24/2013 02:52 PM, Bhatt, Mahesh wrote:
> Could anyone tell me whether the set of point charge given in manual of DFTB+ (I put below) making an electric dipole, which imposes an external electric field is suitable for all systems ( I mean by different types of systems and their sizes)?
You are putting a lot of unscreened external charges quite close to your
system (one of the H atoms is only 1.4 A apart from one of your
charges). You should put them farther away, depending of course, what
you are planning to do.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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