Dear Francois,
Thank you so much for your detailed reply. I have one follow-up question
for you: Do you know if it is possible to use Antechamber to generate RESP
charges using a level of theory other than HF/6-31G*?
Thank you so much again, and have a great weekend,
Kamali
On Thu, Jul 4, 2013 at 10:51 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Kamali,
>
> > I actually do have another question. I would like to generate charges
> using
> > a basis set besides HF/6-31G* and AM1-BCC, and I was wondering if (a) the
> > RED Server has or will have such a potential, and (b) if you have any
> > suggestions about generating charges with other, non-standard basis sets.
>
> The use of HF/6-31G* is related to implicit polarization requested in
> the additive Amber force field model. See
> http://ambermd.org/doc6/html/AMBER-sh-19.4.html#sh-19.4
> Be aware of what you do when using MP2 or DFT methods. For instance
> MP2/aug-cc-pTVZ is used in the non-additive/polarizable FF model.
>
> Concerning AM1-BCC, the later approach is supposed to be an
> 'approximation/simplification' of the RESP approach. Considering that
> HF/6-31G* cost nothing (from a cpu point of view) our days I do not
> understand why one would need an 'approximation' of the RESP method...
> and obviously approximation/simplification has nothing to do with
> breaking chemical equivalencing (just my personal opinion)...
>
> R.E.D. Server charge models are described at:
> http://q4md-forcefieldtools.org/REDS/popup/popkeyword.php
> R.E.D. Server Development charge models are described at:
> http://q4md-forcefieldtools.org/REDS-Development/popup/popkeyword.php
>
> regards, Francois
>
>
>
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Received on Sat Jul 06 2013 - 06:30:02 PDT
