[DFTB-Plus-User] recommended setup for fullerenols in water ?

[Bálint Aradi]

Dear Markus,

> In dftb input set:
> QUESTION 0: spot the errors/ something missing
> ----------- dftb_in.hsd ------------------
> Hamiltonian = DFTB{
>    scc = Yes
>    ThirdOrderFull = Yes
>    DampXH = Yes
>    DampXHExponent = 4.0
>    HubbardDerivs = {
>       C = -0.1492
>       H = -0.1857
>       O = -0.1575
>    }
>    SpinConstants = {
>       C = {   -0.031 -0.025 -0.025 -0.023}
>       H = {   -0.072}
>       O = {   -0.035 -0.030 -0.030 -0.028}
>    }
> ----------- dftb_in.hsd ------------------

Not sure, what is missing. What is the error message?

> Open questions:
> It seems (the lower reference below) that for this system it would be
> better use 3obw parametrization
> QUESTION 1: is it availble? (could not find it in dftb.org
> <http://dftb.org> or by google)

The 3obw was not given by the authors to me for being published on
DFTB.ORG, so I'd suggest to contact the authors directly. Please note,
that the 3obw set uses quite long repulsives in order to correct for
defficiencies, which are probably comming from the electronic part. But
you may try it nevertheless, and see, whether it gives reasonable
results for your case.

> QUESTION 2: should one include dispersion? (this system is (aq) )

Probably yes. You could try the Grimme D3 dispersion, which is included
in the upcomming 1.3 release. (I hope to put a release candidate on the
web site next week.)

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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