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Science General

A New Dimension to Quantum Chemistry

Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

by (author) Yukio Yamaguchi, Yoshihiro Osamura, J. Goddard & Henry F. Schaefer

Publisher
Oxford University Press
Initial publish date
Oct 1991
Category
General
  • Hardback

    ISBN
    9780195070286
    Publish Date
    Oct 1991
    List Price
    $83.00

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Description

In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wavefunctions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wavefunctions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wavefunctions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

About the authors

Contributor Notes

Yukio Yamaguchi is at University of Georgia. Yoshihiro Osamura is at Keio University.

Editorial Reviews

"The authors have provided. . .the reference of choice for introucing a neophyte to the details of analytic derivative methods in electronic structure theory." --Journal of the American Chemical Society

"The authors have provided. . .the reference of choice for introducing a neophyte to the details of analytic derivative methods in electronic structure theory." --Journal of the American Chemical Society