Calculation of atomic dipole for each atom in molecule seperately.


Click here for full thread
Clicked A Few Times
7:47:45 PM PST - Tue, Dec 10th 2013
Hi,

IS that possible to extract "atomic dipole" for each atom from the output file?

I want to study anisotropic charge distribution around each atom in molecule, If I can do it automatically or
charge integration is needed?

Thanks in advance.
Computational and Theoretical Physics Group, AEOI, Tehran, Iran