Reviews in Computational Chemistry, Volume 26,

by Editor: Kenny B. Lipkowitz (Department of Chemistry, Indiana University/Purdue University at Indianpolis, Indiana); Editor: Thomas R. Cundari (Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, USA); Donald B

• ISBN13: 9780470399538
• ISBN10: 0470399538
• Format: eBook
• Copyright: 2008-11-01
• Publisher: Wiley-VCH

Summary

Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.

Table of Contents

Computations of Noncovalent p Interactions

Introduction

Challenges for Computing p Interactions

Electron Correlation Problem

Basis Set Problem

Basis Set Superposition Errors and the Counterpoise Correction

Additive Basis/Correlation Approximations

Reducing Computational Cost

Truncated Basis Sets

Pauling Points

Resolution of the Identity and Local Correlation

Approximations

Spin-Component-Scaled MP2

Explicitly Correlated R12 and F12 Methods

Density Functional Approaches

Semiempirical Methods and Molecular Mechanics

Analysis Using Symmetry-Adapted Perturbation Theory

Concluding Remarks

Appendix: Extracting Energy Components from the SAPT2006 Program

Acknowledgments

References

Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters

Introduction and Scope

Clusters and Weak Noncovalent Interactions

Computational Methods

Weak Noncovalent Interactions

Historical Perspective

Some Notes about Terminology

Fundamental Concepts: A Tutorial

Model Systems and Theoretical Methods

Rigid Monomer Approximation

Supermolecular Dissociation and Interaction Energies

Counterpoise Corrections for Basis Set Superposition Error

Two-Body Approximation and Cooperative/Nonadditive Effects

Size Consistency and Extensivity of the Energy

Summary of Steps in Tutorial

High-Accuracy Computational Strategies

Primer on Electron Correlation

Primer on Atomic Orbital Basis Sets

Scaling Problem

Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial

Accurate Potential Energy Surfaces

Less Demanding Computational Strategies

Second-Order M0ller-Plesset Perturbation Theory

Density Functional Theory

Guidelines

Other Computational Issues

Basis Set Superposition Error and Counterpoise Corrections

Beyond Interaction Energies: Geometries and Vibrational Frequencies

Concluding Remarks

Acknowledgments

References

Excited States from Time-Dependent Density Functional Theory

Introduction

Overview

Ground-State Review

Formalism

Approximate Functionals

Basis Sets

Time-Dependent Theory

Runge-Gross Theorem

Kohn-Sham Equations

Linear Response

Approximations

Implementation and Basis Sets

Density Matrix Approach

Basis Sets

Convergence for Naphthalene

Double-Zeta Basis Sets

Polarization Functions

Triple-Zeta Basis Sets

Diffuse Functions

Resolution of the Identity

Summary

Performance

Example: Naphthalene Results

Influence of the Ground-State Potential

Analyzing the Influence of the XC Kernel

Errors in Potential vs. Kernel

Understanding Linear Response TDDFT

Atoms as a Test Case

Quantum Defect

Testing TDDFT

Saving Standard Functionals

Electron Scattering

Beyond Standard Functionals

Double Excitations

Polymers

Solids

Charge Transfer

Other Topics

Ground-State XC En

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