Using automatic differentiation to compute derivatives for a quantum-chemical computer program

Authors:
Rainer Steiger;Christian H. Bischof;Bruno Lang;Walter Thiel
Affiliations:
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany;Institute for Scientific Computing, Aachen University, D-52056 Aachen, Germany;Applied Computer Science Group, University of Wuppertal, D-42097 Wuppertal, Germany;Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany
Venue:
Future Generation Computer Systems
Year:
2005

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Abstract

The ADIFOR 2.0 tool for Automatic Differentiation of Fortran programs has been used to generate analytic gradient code for all semiempirical SCF methods available in the MNDO97 program. The correctness and accuracy of the new code have been verified. Its performance has been compared with that of hand-coded analytic derivative routines and with numerical differentiation. From a quantum-chemical point of view, the major advance of this work is the development of previously unavailable analytic gradient code for the recently proposed OM1 and OM2 methods.