Dr. Goetze,
Thank you for your suggestion. I will try to familiarize with the methods
and basis sets accordingly.
Best regards,
On Thu, Mar 16, 2017 at 1:25 PM, Goetz, Andreas <agoetz.sdsc.edu> wrote:
> Dear Dipesh,
>
> The basis sets you are considering are not suitable beyond exploratory,
> qualitative investigations. You need polarization functions at least on
> non-hydrogen atoms. I suggest you familiarize yourself with quantum
> chemistry methods and basis sets in particular, e.g. the book “Introduction
> to Computational Chemistry” by Jensen is one of many good initial resources.
>
> All the best,
> Andy
>
> —
> Dr. Andreas W. Goetz
> Assistant Project Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web: www.awgoetz.de
>
> > On Mar 16, 2017, at 10:49 AM, Budhathoki, Dipesh <
> budhdipe.pharmacy.isu.edu> wrote:
> >
> > Dear users,
> > I am new to QM/MM calculation. I am trying to run a QM/MM simulation
> using
> > amber/gaussian interface. My QM region contains ligand with Chlorine
> > atom(halogen). I want to know which basis set 6-31G or 6-311G should I
> use
> > to accuartely portray the electrostatic potential and also polarization
> of
> > the ligand.
> > Best regards,
> > Dipesh
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Mar 16 2017 - 14:00:02 PDT
