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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Received on Thu Mar 16 2017 - 12:30:03 PDT
