[DFTB-Plus-User] point charges

[Bálint Aradi]

On 05/24/2013 02:52 PM, Bhatt, Mahesh wrote:
> Hi,
> 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.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 261 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20130524/e4f26277/attachment.pgp>