Get started
Work

Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models

Year: 2024
Type: article
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.
DOI: 10.1021/acs.jctc.4c01070
Authors: Adrian Wee Wen Ong, Steve Yueran Cao, Leemen Chee Yong Chan, Javier Lim, Leong Chuan Kwek
Institutions: Centre for Quantum Technologies, National University of Singapore, Centre National de la Recherche Scientifique, Nanyang Technological University, National Institute of Education, UMI MajuLab
Language: English
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: National Research Foundation, National University of Singapore, National Research Foundation Singapore, Nanyang Technological University, Centre National de la Recherche Scientifique, Centre for Quantum Technologies
OpenAlex ID: W4405531691
FWCI: 0.159
Cites: 34
Cited by: 1
Related to: 10