Recent advances in density functional methods Part II / edited by Delano P. Chong.

Format:

Book

Contributor:

Chong, Delano P. (Delano Pun), 1936-

Series:

Recent advances in computational chemistry ; vol. 1.

Recent advances in computational chemistry ; vol. 1

Language:

English

Subjects (All):

Density functionals.

Quantum chemistry.

Electronic structure.

Physical Description:

1 online resource (340 p.)

Place of Publication:

Singapore ; River Edge, NJ : World Scientific, c1997.

Language Note:

English

Summary:

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the

Contents:

CONTENTS; Chapter 1: On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials; 1 Introduction; 2 Theory; 2.1 The Zhao-Morrison-Parr Method; 2.2 Computational Neural Networks; 3 Results; 3.1 Geometry Optimisations and Highest Eigenvalues; 3.2 Energetics; 4 Conclusion; 5 Acknowledgements; 6 References; Chapter 2: A Grid-Free Implementation of Density Functional Theory; 1 Introduction; 2 Density Functional Theory; 2.1 The Many-Body Mechanics; 2.2 The Density Functional Theory; 3 Grid-Free Implementation of Density Functional Theory

3.1 General Grid-Free DFT Procedures3.2 Implementation of non-local density functionals; 3.3 Analytical energy derivatives; 4 Applications; 5 Conclusion; 6 Acknowledgments; References; Chapter 3: Continuum Dielectric Models for the Solvent and Density Functional Theory: the State-of-the-Art; 1. Introduction; 2. Method; 2.1 Basic Concept of Density Functional Theory; 2.2 Continuum dielectric model for solvent effect; 2.3 Electrostatic contributions of solvation free energy; 2.4 Frozen-DFT; 2.5 Non-electrostatic contributions of solvation free energy; 3. Applications

3.1 Extension of Onsager model- N-methylacetamide; - Dichlorodiammineplatinum; 3.2 PCM computations; 4. Concluding remarks; 5. Acknowledgements; 6. References; Chapter 4: On the Calculation of Multiplets; 1. Introduction; 2. Description of the method; 2.1 Symmetry considerations; 2.2 Energy of single-determinants; 2.3 Two-electron matrix elements: Solution of Poisson's equation; 3. Applications; 3.1 Computational Details; 3.2 Ground state properties; 3.3 Excited state properties; 4. Discussion; Acknowledgements; Appendix; References

Chapter 5: Structural and Dynamical Features of Hydrogen Bonds from Conventional and Hybrid Density Functional Methods1. Introduction; 2. Theoretical background and technical aspects; 2.1 Integration grids; 2.2 Basis sets; 2.3 Basis Set Superposition Error; 2.4 The Natural Bond Orbital analysis; 2.5. Solvent effects; 3. Intramolecular hydrogen-bonds; 3.1 Conformational processes; 3.2 Tautomeric equilibria; 4. Intermolecular hydrogen bonds; 4.1 A classical model system: the water dimer; 4.2 Tautomeric equilibria governed by intermolecular hydrogen bonds; 5. Proton transfer

5.1 Electronic ground states5.2 Excited electronic states; 6. Summary and conclusions; Acknowledgements; 7. References; Chapter 6: Chemistry by Density Functional Theory; 1 Introduction; 2 Methods; 3 Choice of functional; 4 Basis Set Requirements; 5 Coupling B3LYP with standard techniques; 6 Applications; 6.1 Theoretical infrared spectra for polycyclic aromatic hydrocarbons; 6.2 B+n clusters; 6.3 MCH+2 binding energies, for M from Sc to Cu; 6.4 The successive binding energies and bonding for ML+n systems; 6.4.1 Fe(CO)+n and Fe(H2O)+n, the influence of the ligand

6.4.2 The successive binding energies in the M(H2)+n systems.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812819468

9812819460

OCLC:

847229960