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- W4312122633 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." @default.
- W4312122633 created "2023-01-04" @default.
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- W4312122633 date "2022-12-09" @default.
- W4312122633 modified "2023-09-25" @default.
- W4312122633 title "An Improved Parameterization Procedure for NDDO-Descendant Semiempirical Methods" @default.
- W4312122633 doi "https://doi.org/10.48550/arxiv.2212.11786" @default.
- W4312122633 hasPublicationYear "2022" @default.
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