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9780195070286

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

by ; ; ;
  • ISBN13:

    9780195070286

  • ISBN10:

    0195070283

  • Format: Hardcover
  • Copyright: 1994-03-10
  • Publisher: Oxford University Press

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Summary

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.

Table of Contents

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
Table of Contents provided by Publisher. All Rights Reserved.

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