Optimization of parameters for semiempirical methods I. Method

Abstract

AbstractA 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.