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

[SRKC Sharma Yamijala]

Dear Dr. Aradi and Dr. Nénon, thank you for you response.

I would like to calculate the first and second hyperpolarizabilities
of Graphene Nanoflakes and PAHs. I am interested in using
semi-empirical methods as the number of systems I would like to study
are large (~ 500). Till now, I have used DFTB+ to optimize most of
them. Also, I've calculated NLO properties using ZINDO/CI (programs
re-written by my supervisor). But, I have seen the opportunity to
calculate the same even with MOPAC-2012. Finally, after seeing your
papers (Dr. Nenon) only I have asked the question of how to calculate
the non-linear optical properties using DFTB+. Thank you very much for
giving your hand to help us.

Regarding the questions: I will first read the papers carefully, then
I will try to ask you specific questions. What I need at this moment
is the general way to submit a calculation to get first and second
hyperpolarizabilities.

We are also programming, at present, to get Two-photon-absorption from
ZINDO/CI method. So, please let me know if any such things are
available with DFTB+.

Thanking you,
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/
*********************************************************


On Mon, Jul 28, 2014 at 12:47 PM, SRKC Sharma Yamijala <
sharmajncasr at gmail.com> wrote:

> 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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