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Anonymous

What is CNDO in Plain English?

I’m interested in learning more about nanoHUB tools that can be used by Freshmen chemistry students, but I am not familiar with the specialized jargon used in the current CNDO description.

Would it be possible to update the CNDO description with a few sentences “in plain English” for users such as myself? I’d like to know more!

Thank you.

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    Baudilio Tejerina

    CNDO (Complete Neglect of Differential Overlap).

    CNDO is a method used to solve the Schrodinger equation of molecular systems (H.Psi = E.Psi) that gives the Energy of the molecule (E) and the state function (Psi). The mathematical solution requires the calculation of a large number of integrals. This step is in general the most computationally demanding of the entire process. To make the method technically practical, the calculation of many of those integrals is skipped (neglected) replacing their values with appropriate parameters obtained from experimental sources (generally spectroscopy). These parameters are stored in the procedure (computer program) that solves the equations. The access of these values (from he program database, for instance) is faster than the computation of the integrals. All in all, the CNDO method allows for computing large molecules (many atoms) in a reasonable time.

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