A New Dimension to Quantum Chemistry: Analytic Derivative Methods

A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry)

A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (International Series of Monographs on Chemistry)
By Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry Schaefer

Publisher: Oxford University Press, USA
Number Of Pages: 496
Publication Date: 1994-03-10
ISBN-10 / ASIN: 0195070283
ISBN-13 / EAN: 9780195070286
Binding: Hardcover

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.

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