[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,

  Bálint

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


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