[ NATO-PCO Home Page ] [ Table of Contents of NEWSLETTER # 46 ]

........ published in NEWSLETTER # 46

METHODS IN COMPUTATIONAL MOLECULAR PHYSICS
by Dr. S. Wilson, Rutherford Appleton Laboratory, Oxfordshire (U.K.) and Professor G.H.F. Diercksen, Max-Planck-Institut fur Physik und Astrophysik, Garching bei Munchen (Germany)

This volume (NATO ASI SERIES B293) presents the lectures given at a NATO Advanced Study Institute held in Bad Windsheim, Germany, in 1992, which aimed to bridge the quite considerable gap which exists between the presentation of molecular electronic structure theory found in contemporary monographs and the realization of the sophisticated computational algorithms required for their practical application. It seeks to underline the relation between the electronic structure problem and the study of nuclear motion.

Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors in areas as diverse as catalysis and interstellar chemistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages which are often not in the public domain and which may have a somewhat limited range of applicability. On the one hand, these packages have had a beneficial effect, making molecular electronic structure calculations available to the non-specialist. On the other hand, the availability of such program packages has tended to inhibit progress in molecular electronic structure theory and, more particularly, its computational realization. A major aim of this Advanced Study Institute was to stimulate research into the development of new computational techniques.
Reference books: B74, C15, C113, C133, C271, B293

[ NATO-PCO Home Page ]