Accession Number:

ADA209840

Title:

Optimization of Parameters for Semiempirical Methods 1. Method

Descriptive Note:

Journal article

Corporate Author:

FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO

Personal Author(s):

Report Date:

1989-01-01

Pagination or Media Count:

13.0

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.

Subject Categories:

  • Theoretical Mathematics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE