Contributors

Abstract

AMPAC™ is the product of many people’s efforts spanning many years. We have included those workers to the extent possible below. The vast majority of the initial method and code development were carried out by Professor Michael J. S. Dewar and researchers working under his direction at the University of Texas at Austin. Since its introduction in 1985, other individuals and research groups have developed algorithms and computer codes that interface with and enhance the capabilities of AMPAC, and many of these have kindly been contributed to AMPAC as it now stands. Their contributions are also listed. We intend to update and expand this section of the manual as appropriate. A bibliographical listing of literature references is included in Chapter 17, References.

AMPAC 10 Program

Daniel A. Liotard Todd A. Keith
John M. Millam Andrew J. Holder
Roy D. Dennington, II  

AMPAC 10 Graphical User Interface

Roy D. Dennington, II John M. Millam
Todd A. Keith Andrew J. Holder

AMPAC 10 Manual

Andrew J. Holder Donald G. Truhlar
Roy D. Dennington, II Todd A. Keith
Daniel A. Liotard John M. Millam

MINDO3

Michael J. S. Dewar Donald H. Lo
Richard C. Bingham  

MNDO

Michael J. S. Dewar Walter Thiel

MNDO Parameters

Michael J. S. Dewar James Friedheim
Walter Thiel Gilbert Grady
L. P. Davis James J. P. Stewart
R. M. Guidry Michael L. McKee
J. R. Williams Kenneth M. Merz, Jr.
H. S. Rzepa Charles H. Reynolds
Eamonn F. Healy Mary K. Holloway

AM1

Michael J. S. Dewar Eamonn F. Healy
James J. P. Stewart Eve G. Zoebisch

AM1 Parameters

Michael J. S. Dewar Daniel R. Kuhn
James J. P. Stewart Andrew J. Holder
Eamonn F. Healy Kenneth M. Merz, Jr.
Eve G. Zoebisch Yate-Ching Yuan
Coaxian Jie  

PM3

James J. P. Stewart  

PM6

James J. P. Stewart  

RM1

Gerd B. Rocha Alfredo M. Simas
Ricardo O. Freire James J. P. Stewart

MNDOC

Walter Thiel  

SAM1

Michael J. S. Dewar James M. Ruiz
Coaxian Jie Andrew J. Holder
Jianguo Yu Roy D. Dennington, II

ESP Charge Method

Brent B. Besler Kenneth M. Merz, Jr.
Todd A. Keith John M. Millam

Natural Bond Orbital Analysis

Frank Weinhold J. E. Carpenter
Eric D. Glendening John M. Millam
A. E. Reed  

TRUSTE/TRUSTG

Daniel A. Liotard  

Eigenvector Following (EF) Method

Frank Jensen  

Molecular and Orbital Symmetry

David Danovich  

Amsol Model Module

Christopher J. Cramer Gillian C. Lynch
Donald G. Truhlar Daniel A. Liotard
Gregory D. Hawkins  

Annealing

Daniel A. Liotard  

Finite Field Polarizability

Henry Kurtz Kenneth Dieter
James J. P. Stewart  

LTRD and NEWTON

Daniel A. Liotard  

C.I. Analytical Gradients

Michael J. S. Dewar Daniel A. Liotard

CHN and CHAIN

Daniel A. Liotard  

PATH

Daniel A. Liotard  

Thermodynamics

Michael J. S. Dewar George P. Ford

PSOLVE and Sparse Matrices

John M. Millam  

Test Suite

John M. Millam Andrew J. Holder

Previous AMPAC Program Versions

Michael J. S. Dewar Roy D. Dennington, II
James J. P. Stewart Eamonn F. Healy
James M. Ruiz Todd A. Keith
Daniel A. Liotard John M. Millam

Previous AGUI Program Versions

Ken Eppinnett Andrew J. Holder
W. Lee Hovell Todd A. Keith
Ray Gilliland John M. Millam
Roy D. Dennington, II  

Previous AMPAC Manual Versions

Michael J. S. Dewar Donald G. Truhlar
Andrew J. Holder Todd A. Keith
Roy D. Dennington, II John M. Millam
Daniel A. Liotard C. David Harris