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Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989

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Author / responsible party
James J. P. Stewart
Publisher
Journal of Computational Chemistry
Year
1989
Language
English

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Abstract A new method for obtaining optimized parameters for semiempirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method. The method uses derivatives of calculated values for properties with respect to adjustable parameters to obtain the optimized values of parameters. The large increase in speed is a result of using a simple series expression for calculated values of properties rather than employing full semiempirical calculations. With this optimization procedure, the rate‐determining step for parameterizing elements changes from the mechanics of parameterization to the assembling of experimental reference data.

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APA 7

Stewart, J. J. P. (1989). Optimization of parameters for semiempirical methods I. Method. https://doi.org/10.1002/jcc.540100208

MLA

Stewart, James J. P. "Optimization of parameters for semiempirical methods I. Method." 1989. https://doi.org/10.1002/jcc.540100208.

Chicago

Stewart, James J. P. 1989. "Optimization of parameters for semiempirical methods I. Method.". https://doi.org/10.1002/jcc.540100208.

Harvard

Stewart, J. J. P. 1989, Optimization of parameters for semiempirical methods I. Method, Journal of Computational Chemistry, available at: https://doi.org/10.1002/jcc.540100208 [Accessed 8 Aug. 2026].

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Title
Optimization of parameters for semiempirical methods I. Method
Author / contributors
James J. P. Stewart
Publisher
Journal of Computational Chemistry
Publication year
1989
Language
English

Subjects

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MNDO; Diatomic molecule; Simple (philosophy); Series (stratigraphy); Expression (computer science); Applied mathematics; Computational chemistry; Computer science; Mathematics; Chemistry; Physics; Quantum mechanics
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