[DFTB-Plus-User] Implicit solvent models

[Markus Kaukonen]

Dear Sharma,

Within amber package there is qm/mm where qm can be dftb+.
According to the manual this can be then embedded in Generalized Born
implicit solvent.
See http://ambermd.org/doc12/Amber16.pdf
section 10.1.3. Generalized Born implicit solvent

terveisin, Markus

ps. unfortunately amber costs at least $500 ...

On 11 October 2016 at 20:41, Sharma SRK Chaitanya Yamijala <
sharmajncasr at gmail.com> wrote:

> Dear all,
>
> Is there any way to incorporate the solvation effects (implicitly) in
> DFTB+? I am trying to simulate donor-acceptor complexes (thiophene and
> fullerene). While simulating the charge-transfer state (based on the
> energies obtained using DFTB+) we are not getting expected results. So, we
> would like to incorporate the dielectric environment and give a try. Any
> suggestions?
>
> Maybe, irrelevant to this thread: When we can expect the new release of
> DFTB+ (I mean the month or year)? And, does it include the Solvent
> corrections and TDDFTB?
>
> Thanking you,
> Sincerely,
> Sharma.
>
>
>
>
>
>
> --------------------------------------------------------------------
> Sharma
> http://www.chem.rochester.edu/groups/huo/people/
>
>
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