CCL:G: Optimization of a single atom

[Mehboob Alam <mehboob.cu__gmail.com>]

 Hello Krati,

For calculating any interaction energy between two systems it is very important to consider the basis set superposition error (BSSE). Besides this you must also use a suitable level of theory for your calculation which you can find through literature survey. 

Hope it will help.

With best regards,

Md. Mehboob Alam

SRF-CSIR

University of Calcutta, India

On Fri, Feb 1, 2013 at 10:36 AM, Krati Joshi kjjulie.joshi:+:gmail.com <owner-chemistry%ccl.net> wrote:

Sent to CCL by: "Krati  Joshi" [kjjulie.joshi^gmail.com]
Dear All,



I am calculating bindng energy of metals like Co, Zn, Pt etc with a N-donor ligand but the values are very large. It seems there is a problem in single atom optimization. I am using Gaussian 09 for all my calculations. Is there any special keyword needed for the single atom calculation. If anybody knows please help me. Thanks in advance.


> From
Krati Joshi
kjjulie.joshi-at-gmail.com
Catalysis Division
National Chemical Laboratory, Pune



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