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Specialty Chemistry Forums => Other Sciences Question Forum => Topic started by: cth on February 08, 2010, 10:48:31 AM

Title: Computational chemistry, about COOP data
Post by: cth on February 08, 2010, 10:48:31 AM
I am doing some computational work at the moment, including electronic population analysis.
I recently came across some COOP (Crystal Orbital Overlap Population) data results, and I was wondering if they can be used for discrete molecules to determine bonding/anti-bonding interactions between groups? In my case, I have isolated molecules, and not at all extended structure. Does someone know if COOP data can be used for isolated models, and with which limitations?

Thank you for your help  :)