A New Dimension to Quantum Chemistry: Analytic Derivative by Yukio Yamaguchi, John D. Goddard, Yoshihiro Osamura, Henry

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

In glossy theoretical chemistry, the significance of the analytic overview of power derivatives from trustworthy wave features can hardly ever be over priced. This monograph provides the formula and implementation of analytical power spinoff equipment in ab initio quantum chemistry. It features a systematic presentation of the required algebraic formulae for the entire derivations. The insurance is restricted to spinoff tools for wave features in accordance with the variational precept, particularly limited Hartree-Fock (RHF), configuration interplay (CI) and multi-configuration self-consistent-field (MCSCF) wave capabilities. The monograph is meant to facilitate the paintings of quantum chemists, and may function an invaluable source for graduate-level scholars of the sphere.

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