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A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

Name: A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory
ISBN: 9780195070286

Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry Schaefer

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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.

వర్గాలు:

Chemistry

సంవత్సరం:

1994

ముద్రణం:

1st edition

ప్రచురణకర్త:

Oxford University Press, USA

భాష:

english

పేజీల సంఖ్య:

489