#
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:

- 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

Updated by: Software Manager