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Topic: Computational chemistry, about COOP data  (Read 2725 times)

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Offline cth

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Computational chemistry, about COOP data
« 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  :)

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