Dear Francois,
Thank you so much for your detailed reply, and I'm so sorry for my late
one.
I've decided to just use the Antechamber method for now, because I'm more
familiar with it. Initially, what I had done is submit output from Ante_RED
to Gaussian. I only had a Link 0 header like this:
*%Mem=4096MB*
*%NProc=8*
*
*
*#P HF/6-31G* SCF=(Conver=6) NoSymm Test*
* Pop=mk IOp(6/33=2) GFInput GFPrint*
*
*
*MEP - Input generated by R.E.D.-IV MOLECULE*
while changing the basis set and level of theory. Typically, for
antechamber, my input for the Gaussian has Link0 and Link1 before and after
the molecular structures:
*%NProc=8*
*%mem=4096MB*
*%chk=sa_charged_gauss101.chk*
*#p opt freq HF/6-31G* formcheck*
*
*
*Title Card Required*
*
*
*--- molecular structure ---*
*
*
*--Link1--*
*%chk=sa_charged_gauss101.chk*
*%mem=4096MB*
*%NProc=8*
*#p HF/6-31G* geom=allcheck guess=read pop=mk iop(6/33=2,6/41=10,6/42=17)*
Could I submit the first through antechamber and still have reliable
calculations? I know that the grid information is missing in the first
Link0 section I sent you.
Thank you so much and have a great day,
Kamali
On Sun, Jul 7, 2013 at 12:03 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Kamali,
>
> > 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*?
>
> I would answer try and see ;-) Antechamber (and R.E.D.) just take the
> MEP computed by QM and perform charge fitting whatever is the QM
> theory level...
>
> You could also download R.E.D. III.x; modify the source code so that
> the 'RESP-A1' charge model use the QM theory level of your choice...
>
> regards Francois
>
> PS If you need it we can modify the source of R.E.D. for you...
>
>
> > 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 Tue Jul 09 2013 - 12:30:02 PDT
