© 1980

Computational Aspects for Large Chemical Systems


Part of the Lecture Notes in Chemistry book series (LNC, volume 19)

Table of contents

  1. Front Matter
    Pages i-v
  2. Enrico Clementi
    Pages 1-16
  3. Enrico Clementi
    Pages 28-58
  4. Enrico Clementi
    Pages 59-85
  5. Enrico Clementi
    Pages 178-184
  6. Back Matter
    Pages 185-186

About this book


1. 1 STATEMENT OF THE PROBLEM Quantum chemistry judged not from the ever present possibility of unex­ pected developments but on the basis of the achievements in the last fifty years, is predominantly limited to attempts to solve for the energy and expectation values of wave functions representing, in the limit, an exact solution to the Schroedinger equation. Because of well-known dif­ ficulties in system with more than about 50 electrons, the adopted ap­ proximations are generally rather crude. As examples of quantum chemical approximations we mention the total or partial neglects of electron correlation, the neglect of relativistic effects, the use of subminimal basis sets, the still present neglect of inner-core electrons in semi-empirical methods, the acceptance of the Born-Oppenheimer approximations, and so on. In general, the larger the system, in terms of the number of electrons, the cruder the approxima­ tion. In a way, the present status of quantum chemistry might appear as nearly paradoxical. Indeed, for small systems, where very accurate ex­ periments are often available, and therefore, there is not a great need to obtain (from quantum chemistry) predictions of new data but rather ,a theoretical interpretation of the existing data, we find increasi~gly powerful and reliable quantum chemical methods and techniques.


Quantenchemie Vibration atoms chemical bond chemistry deformation electrons energy liquid water nucleic acid nucleic acids quantum chemistry system water wave

Authors and affiliations

  1. 1.IBM Data ProcessingProduct GroupPoughkeepsieUSA

Bibliographic information

  • Book Title Computational Aspects for Large Chemical Systems
  • Authors E. Clementi
  • Series Title Lecture Notes in Chemistry
  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 1980
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Springer Book Archive
  • Softcover ISBN 978-3-540-10014-0
  • eBook ISBN 978-3-642-93144-4
  • Series ISSN 0342-4901
  • Series E-ISSN 2192-6603
  • Edition Number 1
  • Number of Pages V, 184
  • Number of Illustrations 0 b/w illustrations, 0 illustrations in colour
  • Topics Theoretical and Computational Chemistry
  • Buy this book on publisher's site
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