Optimization of Parameters for Semiempirical Methods 1. Method

Abstract

A new method for obtaining optimized parameters for semiempirical methods has been developed and applied to the modified neglect of diatomic overlap (MNDO) method. The method uses derivatives of calculated values for properties with respect to adjustable parameters to obtain the optimized values of parameters. The large increase in speed is a result of using a simple series expression for calculated values of properties rather than employing full semiempirical calculations. With this optimization procedure, the rate- determining step for parameterizing elements changes from the mechanics of parameterization to the assembling of experimental reference data.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1989
Accession Number
ADA209840

Entities

People

  • James J. Stewart

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Alkanes
  • Atomic Orbitals
  • Atoms
  • Chemical Properties
  • Chemistry
  • Computational Chemistry
  • Computational Chemistry Methods
  • Eigenvalues
  • Electrons
  • Elements
  • Energy Levels
  • Experimental Data
  • First Principles Calculations
  • Geometry
  • Heat Of Formation
  • Ionization Potentials

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry