Methods in Computational Molecular Physics
This NATO Advanced Study Institute was concerned with modern ab initio methods for the determination of the electronic structure of molecules. Recent years have seen considerable progress in computer technology and computer science and these developments
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NATO ASI Series Advanced Science Institutes Series A series presenting the results of activities sponsored by the NATO Science Committee, which aims at the dissemation of advanced scientific and technological knowledge, with a view to strengthening links between scientific communities. The series is published by an international board of publishers in conjunction with the NATO Scientific Affairs Division A B
Life Sciences Physics
Plenum Publishing Corporation London and New York
C
Mathematical and Physical Sciences
D. Reidel Publishing Company Dordrecht, Boston and Lancaster
D E
Behavioural and Social Sciences Engineering and Materials Sciences
Martinus Nijhoff Publishers The Hague, Boston and Lancaster
F
Computer and Systems Sciences
Springer-Verlag Berlin, Heidelberg, New York and Tokyo
G Ecological Sciences
Series C: Mathematical and Physical Sciences Vol. 113
Methods in Computational Molecular Physics edited by
G. H. F. Diercksen Max-Planck-Institute for Physics and Astrophysics, Garching, West Germany and
S.Wilson University of Oxford, Theoretical Chemistry Department, Oxford, U.K.
D. Reidel Publishing Company Dordrecht / Boston / Lancaster Published in cooperation with NATO Scientific Affairs Division
Proceedings of the NATO Advanced Study Institute on Methods in Computational Molecular Physics Bad Windsheim, West Germany, August 1982 Library of Congress Cataloging in Publication Data Main entry under title: Methods in computational molecular physics. (NATO ASI series. Series C, Mathematical and physical sciences; no. 113) "Published in cooperation with NATO Scientific Affairs Division." Includes index. Molecules-Measurement-Congresses. 2. Molecular structure-Congresses. 1. 3. Mathematical physics-Congresses. I. Diercksen, G. H. F. II. Wilson, S. (Stephen), 1950III. NATO Advanced Study Institute. IV. North Atlantic Treaty Organization. Scientific Affairs Division. V. Series. 1983 539'.6'0151 QC173.M4748 83-13929
ISBN-13: 978-94-009-7202-5 DOl: 10.1007/978-94-009-7200-1
e-ISBN-13: 978-94-009-7200-1
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All Rights Reserved © 1983 by D. Reidel Publishing Company, Dordrecht, Holland. No part of the material protected by this copyright notice may be reproduced or utilized in any form or by any means, electronic or mechanical, including photocopying, recording or by any information storage and retrieval system, without written permission from the copyright owner.
CONTENTS Preface
vii
MOLECULAR INTEGRALS FOR GAUSSIAN TYPE FUNCTIONS V.R. Saunders ON THE EVALUATION OF EXPONENTIAL (SLATER) TYPE INTEGRALS E. Otto Steinborn
37
BASIS SETS S. Wilson
7I
MATRIX EIGENVECTOR METHODS Ernest R. David
