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

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

ISBN-10: 0195070283

ISBN-13: 9780195070286

Edition: 1994

Authors: Yukio Yamaguchi, Yoshihiro Osamura, J. Goddard, Henry F. Schaefer, Henry F. Schaefer

List price: $81.00

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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,…

Book details

List price: $81.00
Copyright year: 1994
Publisher: Oxford University Press, Incorporated
Publication date: 3/10/1994
Binding: Hardcover
Pages: 496
Size: 6.81" wide x 9.50" long x 1.32" tall
Weight: 2.002




Introduction



Basic Concepts and Definitions



Derivative Expressions for Integrals and Molecular Orbital Coefficients



Closed-Shell Self-Consistent-Field Wavefunctions



General Restricted Open-Shell Self-Consistent-Field Wavefunctions



Configuration Interaction Wavefunctions



Two-Configuration Self-Consistent-Field Wavefunctions



Paired Excitation Multiconfiguration Self-Consistent-Field Wavefunctions



Multiconfiguration Self-Consistent-Field Wavefunctions



Closed-Shell Coupled Perturbed Hartree-Fock Equations



General Restricted Open-Shell Coupled Perturbed Hartree-Fock Equations



Coupled Perturbed Configuration Interaction Equations



Coupled Perturbed Paired Excitation Multiconfiguration Hartree-Fock Equations



Coupled Perturbed Multiconfiguration Hartree-Fock Equations



Third and Fourth Energy Derivatives for Configuration Interaction Wavefunctions



Correspondence Between Correlated and Restricted Hartree-Fock Wavefunctions



Analytic Derivatives Involving Electric Field Perturbations



The Z Vector Method



Applications of Analytic Derivatives



The Future


Appendices