An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods
Chemical Physics
2022-12-23 v1
Abstract
MNDO-based semiempirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A method for the analytic evaluation of first and second derivatives of molecular properties against semiempirical parameters in MNDO-based NDDO-descendant models is presented, and the resultant parameter Hessian is compared against the approximant currently used in parameterization for the PMx models. As a proof of concept, the exact parameter Hessian is employed in a limited reparameterization of MNDO for the elements C, H, N, O and F using 1206 molecules for reference data.
Cite
@article{arxiv.2212.11786,
title = {An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods},
author = {Adrian Wee Wen Ong and Steve Yueran Cao and Leong Chuan Kwek},
journal= {arXiv preprint arXiv:2212.11786},
year = {2022}
}
Comments
18 pages; remainder is supplementary information