Quantum Systems in Chemistry and Physics Part I

Edited by

  • R. McWeeny, Universita di pisa
  • Paul Grout MBE, BM DCH DA FRCS(A&E) FCEM, Head of Medical Training, College of Search and Rescue Medicine, Furness General Hospital, Barrow in Furness, UK
  • J. Maruani, Laboratoire De Chimie Physique, CNRS and UPMC
  • Y. Smeyers, La Materia, CSIC
  • S. Wilson, Rutherford Appleton Laboratory

Series Editor:

  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA
  • Michael Zerner, Quantum Theory Project, University of Florida, Gainesville, U.S.A.
  • Erkki Brandas, Uppsala University, Sweden


  • Per-Olov Lowden, Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

The description of quantum systems is fundamental to an understanding of many problems in chemistry and physics. This volume records a representative slection of the papers delivered at the second European Workshop on Quantum Systems in Chemistry and Physics which was held at Jesus College, Oxford, April 6–9, 1997. The purpose of this international Workshop was to bring together chemists and physicists with a common interest--the quantum mechanical many-body problem--and to encourage collaboration and exchange of ideas on the fundamentals by promoting innovative theory and conceptual development rather than improvements in computatorial techniques and routine applications.
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Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials.


Book information

  • Published: October 1998
  • ISBN: 978-0-12-034831-2


"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome."

"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it."

Table of Contents

B.T. Sutcliffe, Quantum Systems in Chemistry and Physics: Some Hopes and Fears. R. McWeeny, Separability of Quantum Systems: A Density Matrix Approach. C. Valdemoro, M.P. de Lara-Castells, C. Perez-Romero, and L.M. Tel, The First Order Contracted Density Equations: Correlation Effects. Y.I. Delchev, A.I. Kuleff, R.L. Pavlov, and J. Maruani, A Consistent Calculation of Atomic Energy Shell Corrections: Strutinsky's Method in the Hartree-Fock-Roothaan Scheme. J. Mášik and I. Hubac, Multireference Brillouin-Wigner Coupled-Cluster Theory: Single-Root Approach. T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, and T.H. Dunning, Jr., The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets. I.G. Kaplan, Role of Electron Correlation in Non-Additive Forces and Ab Initio Model Potentials for Small Metal Cluster. D. Moncrieff and S. Wilson, Distributed Gaussian Basis Sets in Correlation Energy Studies: The Second Order Correlation Energy for the Ground State of the Hydrogen Molecule. J. Rychlewski, Explicitly Correlated Functions in Molecular Quantum Chemistry. J. Avery, Many-Electron Sturmians as an Alternative to the SCF-CI Method. C. Kozmutza and E. Tfirst, A Study of the Basis Set Superposition Effect in Weakly Interacting Systems: A Use of Localized Representation. E. Gianinetti, I. Vandoni, A. Famulari, and M. Raimondi, Extension of the SCF-MI Method to the Case of K Fragments One of Which is and Open Shell. T. Thorsteinsson and S. Rettrup, Parallelization of the CI Program PEDICI. A.S. Shalabi and S. Wilson, On the Convergence of the Many-Body Perturbation Theory Second-Order Energy Component for Negative Ions Using Systematically Constructed Basis Sets of Primitive Gaussian-Type Functions. U. Kaldor and E. Eliav, High-Accuracy Calculations for Heavy and Super-Heavy Elements. Subject Index.