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Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models.
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-12-18 , DOI: 10.1021/acs.jctc.4c01070 Adrian Wee Wen Ong,Steve Yueran Cao,Leemen Chee Yong Chan,Javier Lim,Leong Chuan Kwek
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-12-18 , DOI: 10.1021/acs.jctc.4c01070 Adrian Wee Wen Ong,Steve Yueran Cao,Leemen Chee Yong Chan,Javier Lim,Leong Chuan Kwek
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.
更新日期：2024-12-18
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