Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree--Fock theory

Abstract

We present two new methods for molecular dynamics simulations based on general HartreeFock (GHF) theory. The first method involves approximating ab initio STO-3G matrix elements with fitting functions to enable faster computation of the energy and forces for molecular dynamics simulations. The implementation of this method includes a frozen-core… (More)

Topics

7 Figures and Tables

Cite this paper

@inproceedings{HammesSchiffer1999AbIA, title={Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree--Fock theory}, author={Sharon Hammes-Schiffer}, year={1999} }