Table of contents

  1. Front Matter
    Pages i-xvi
  2. Errol G. Lewars
    Pages 9-49
  3. Errol G. Lewars
    Pages 51-99
  4. Errol G. Lewars
    Pages 193-419
  5. Errol G. Lewars
    Pages 421-482
  6. Errol G. Lewars
    Pages 483-563
  7. Back Matter
    Pages 645-728

About this book


This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.


AB Initio Calculations Computational Chemistry Concepts Computational Chemistry Help Computational Chemistry Textbook Density Functional Calculations Molecular Mechanics Calculations Semiempirical Calculations

Authors and affiliations

  • Errol G. Lewars
    • 1
  1. 1.Department of ChemistryTrent UniversityPeterboroughCanada

Bibliographic information