[DFTB-Plus-User] Non-linear optical properties using DFTB+

[SN]

Dear Sharma,

Here is a paper from Benoît Champagne and myself, where we calculate NLO properties of systems ranging from molecules to grafted surfaces using SCC-DFTB.
You can find the methodology inside, together with comparison with other methods. It can give you ideas about how to do it.
If you have any question, feel free to ask me or Benoît.

http://dx.doi.org/10.1063/1.4806259

Regards

Sébastien Nénon



Le 28 juil. 2014 à 09:17, SRKC Sharma Yamijala <sharmajncasr at gmail.com> a écrit :

> Dear all,
> 
> May I know the switches/control of how to use DFTB+ to calculate non-linear optical properties. At least, may I know, where can I find a manual describing them?
> 
> Thanking you for your support,
> Sincerely,
> Sharma.
> 
> 
> 
> 
> 
> 
> 
> 
> ********************************************************
> Chaitanya Sharma,
> Prof. Pati's group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
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