you could try optimization at 6-31+G(d) level and single point calculations
at tzvp or aug-cc-pVTZ.
While these jobs are running you could familiarize yourself with all the
available basis sets, their limitations and then decide the final choice.
On Fri, Mar 17, 2017 at 2:21 AM, Budhathoki, Dipesh <
budhdipe.pharmacy.isu.edu> wrote:
> 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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> >
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--
With Regards.
Dr. Vaibhav A. Dixit, (M.S. and Ph.D.: NIPER, Postdoc: AstraZeneca, UK and
IISc, Bangalore)
Associate Professor,
Department of Pharmaceutical Chemistry,
School of Pharmacy & Technology Management,
SVKM's NMIMS,
Mukesh Patel Technology Park
Babulde, Bank of Tapi River,
Mumbai-Agra Road,
Shirpur, Dist. Dhule -425405
India.
Email: vaibhav.dixit.nmims.edu
www.nmims.edu
http://pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibhav-dixit/
+91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
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Received on Thu Mar 16 2017 - 22:30:02 PDT
