ArticleJournal of chemical theory and computation2025
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- A Near Black Box Parameter Optimizer for NDDO-Descendant Semiempirical Methods: Demonstrations for MNDO and AM1.The journal of physical chemistry. A · 2026Article
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5 authors.
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Abstract
The long-held assumption that the optimization of parameters for NDDO-descendant semiempirical methods may be performed without precise geometry optimization is assessed in detail; the relevant equations for the analytical evaluation of the geometry-corrected derivatives of molecular properties that account for changes in the optimum geometry are then presented. The first and second derivatives calculated from our implementation of MNDO are used for a limited reparameterization of 1,113 CHNO molecules taken from the PM7 training set, demonstrating an improvement over the PARAM program used in the optimization of parameters for the PMx methods.
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