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An improved parameterization procedure for NDDO-descendant semi-empirical methods.

ABSTRACT:

Concept

MNDO-based semi-empirical 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 semi-empirical 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.

Methods

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 (heats of formation, ionization energies, dipole moments and reference geometries). The correctness of our MNDO implementation was verified by comparing the calculated molecular properties with the MOPAC program.

SUBMITTER: Ong AWW

PROVIDER: S-EPMC10050048 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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An improved parameterization procedure for NDDO-descendant semi-empirical methods.

Ong Adrian Wee Wen AWW Cao Steve Yueran SY Kwek Leong Chuan LC

Journal of molecular modeling 20230328 4

<h4>Concept</h4>MNDO-based semi-empirical 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 semi-empirical 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.<h4>Methods</h4>As a proof of concept, the e ...[more]

PMID: 36977949

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