Premium
Optimization of parameters for semiempirical methods I. Method
Author(s) -
Stewart James J. P.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100208
Subject(s) - mndo , diatomic molecule , simple (philosophy) , series (stratigraphy) , expression (computer science) , mathematics , computational chemistry , computer science , chemistry , physics , quantum mechanics , molecule , programming language , biology , paleontology , philosophy , epistemology
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.