[DFTB-Plus-User] point charges

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri May 24 17:48:16 CEST 2013

On 05/24/2013 04:53 PM, Bhatt, Mahesh wrote:
> Dear Dr. Balint,
> Thank you for your response. I would like to calculate the PDOS of three layers of pentacene by varying these point charges. I am using this system first time, so please could you suggest me the x, y, and z coordinates of the two point charges suitable for my system of 216 atoms. How can we put these coordinates? The distance 1.4 A of one of the H atoms is total distance or any of x or y or z-distance.

Please take any molecular visualizer tool, add the charges with their
x/y/z coordinates to your geometry as a separate type of atoms (e.g.
Xe), and visualize them. That way you can definitely investigate it more
in detail...

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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