An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods

Autor:	Ong, Adrian Wee Wen, Cao, Steve Yueran, Kwek, Leong Chuan
Rok vydání:	2022
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 18 pages; remainder is supplementary information
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2212.11786 Zobrazit plný text záznamu View this record from Arxiv