A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry)
ISBN-13:
9780195070286
ISBN-10:
0195070283
Author:
Henry Schaefer, Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura
Publication date:
1994
Publisher:
Oxford University Press
Format:
Hardcover
496 pages
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Book details
ISBN-13:
9780195070286
ISBN-10:
0195070283
Author:
Henry Schaefer, Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura
Publication date:
1994
Publisher:
Oxford University Press
Format:
Hardcover
496 pages
Summary
A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry) (ISBN-13: 9780195070286 and ISBN-10: 0195070283), written by authors
Henry Schaefer, Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, was published by Oxford University Press in 1994.
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Description
In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions 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 wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. 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.
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