[DFTB-Plus-User] initial charge

[Ben Hourahine]

Hello Zhu Xi,

yes you can specify the initial atomic charges with version 1.1. The
InitialCharges keyword in the manual describes the method to do this.

You will need some method of obtaining the net atomic charges from the
ab inito code (Mulliken populations or similar), as the charge density
can't be directly used.

Regards

Ben


Zhu Xi wrote:
> Hi All;
> 
> Can I input the initial atomic charge by my self?  I want to use the
> charge from ab initio as the start,
> 
> Thanks!
> 
> 
> 

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     Dr. B. Hourahine, SUPA, Department of Physics,
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