Computational chemistry : reviews of current trends. Volume 5 / editor, Jerzy Leszczynski.

Format:

Book

Contributor:

Leszczynski, Jerzy, 1949-

Series:

Computational Chemistry: Reviews of Current Trends

Computational Chemistry: Reviews of Current Trends ; v.5

Language:

English

Subjects (All):

Chemistry--Data processing.

Chemistry.

Chemistry--Computer simulation.

Physical Description:

1 online resource (337 p.)

Place of Publication:

Singapore : World Scientific, 2000.

Language Note:

English

Summary:

This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets of solutions of nonlinear CC equations. The correspondence between multiple solutions to the CCSD, CCSDT, and full CI equations is established, and the applications of the new approach in modeling molecular systems are discussed. The second chapter reviews the computational theory for the time-dependent calculations of a solution to the Schrödinger

Contents:

Preface; CONTENTS; Chapter 1: In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories; 1 Introduction; 2 The Single-Reference Coupled-Cluster Theory; 2.1 Exact Formalism; 2.2 Approximate Methods; 3 The Homotopy Method; 4 Computational Details and Model Description; 5 Results of the Homotopy Coupled-Cluster Calculations: The General Characteristics of Solutions of Coupled-Cluster Equations for the (H2)2 System at Various Levels of Theory

6 The Relationship between Multiple Solutions Characterizing Different Coupled-Cluster Methods: The Formalism of β-Nested Equations6.1 β-Nested Equations; 6.2 Numerical Results of the β-NE Calculations: The Relationship between Solutions of the CCSD, CCSDT, and CCSDTQ or Full CI Equations for the (H2)2 System; 6.3 The Fundamental Theorem of the Formalism of β-Nested Equations and Its Consequences for the Relationship between Solutions of the CCSD, CCSDT, and CCSDTQ or Full CI Equations

6.4 Some Other Consequences of the Fundamental Theorem of the Formalism of β-Nested Equations and Further Discussion of the Results6.5 Significance of the Fundamental Theorem of the Formalism of β-Nested Equations for New Developments in Coupled-Cluster Theory: The Method of Moments of Coupled-Cluster Equations and the Renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) Approaches; 7 Summary and Concluding Remarks; Acknowledgments; Appendix A: Proof of the General Property of the Coupled-Cluster Ansatz, Eq. (19); Method I; Method II

Appendix B: Proof of the Equivalence of Eqs. (90)-(92) and (115) and (116) and Derivation of Eq. (111) for the β-NE Procedure of Eqs. (90)-(92). Remarks about Different Classes of the β-NE FormalismAppendix C: Proof of the Fundamental Theorem of the β-NE Formalism of Eqs. (90)-(92); References; Chapter 2: Computational Time-Dependent Two-Electron Theory and Long-Time Propagators; 1. Introduction; 2. Status of Wave-Packet Dynamics for Electrons; 3. Why Use Wave-Packet Theory?; 4. Two-Electron Time-Dependent Hartree-Fock Equations; 5. Critique of the Time-Dependent Hartree-Fock Equations

6. Time-Dependent Electron Exchange Theory7. Long-Time Propagators; 7.a Short- Versus Long-Time Propagators; 7.b Classical Polynomial Propagators; 7.c Operator Mapping and Discrete Variable Representations; 7.d Designer DVRs; 7.e Synthetic-Cartesian-Exponential (SCEP) Propagator; 7.f Aspects of (t,t') Theory; 8. Conclusions; 9. Acknowledgements; 10. References; Chapter 3: Self-Consistent Field Theory of Weakly Bonded Systems; 1 Introduction; 2 The SCF-MI theory; 2.1 The energy expression; 2.2 The first order energy variation; 2.3 The case of K fragments

2.3.1 Notation and statement of the problem

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812792501

9812792503