EHT Home Page

April 2000

EHT 1.0

A program for Extended Hueckel Theory by

Tiqing Liu and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute
University of Minnesota, Minneapolis, Minnesota 55455

EHT 1.0 description:

EHT is a FORTRAN 77 program for using extended Hueckel theory to calculate the energy of a system, analytical first derivatives of the energy with respect to the atomic Cartesian coordinates, and the Mulliken atomic charges. The calculations include overlap in the secular equation, and the Hamiltonian matrix is evaluated by the Wolfsberg-Helmholz approximation. No core repulsion term is included. The basis functions are Slater-type orbitals (STOs). In this program, d subshells are described by a contracted double zeta STO basis, and s and p subshells are each described by a single zeta STO basis. Overlap integrals are evaluated by the method of Jones and Weatherford. The program contains parameters for the following elements: H-Cs (noble gas elements are excluded), and La-Sm. Parameters are taken from QCPE Program 571 except for Ag; the Ag parameters are from Anderson, McDevitt, and Urbach (see reference in Section 2).

EHT 1.0 Manual:

  1. text format (62k)

To obtain EHT:

The EHT package is available for downloading (Web access only) through Donald G. Truhlar at the University of Minnesota. To obtain EHT from the University of Minnesota, please fill out the online license form at the link below. You will then receive by email the password required for downloading.  EHT distribution at the University of Minnesota is currently being handled by Software Manager.

Links to other pages of interest:

This document last modified on April 2000
Updated by:  Software Manager