Comprehensive Computational Chemistry / editors, Russell J. Boyd and Manuel Yanez.

Format:

Book

Contributor:

Boyd, Russell J., editor.

Yanez, Manuel, editor.

Language:

English

Subjects (All):

Chemistry, Physical and theoretical--Mathematics.

Chemistry, Physical and theoretical.

Computational chemistry.

Physical Description:

1 online resource (3261 pages)

Edition:

First edition.

Place of Publication:

Amsterdam, Netherlands : Elsevier, [2024]

Summary:

Comprehensive Computational Chemistry stands as an authoritative publication, comprising over 150 chapters that encompass the entire spectrum of the field.It delves into the foundational principles of theoretical methods, the development of algorithms and software packages, and their extensive applications in various domains, including.

Contents:

e9780128219782v1_WEB

Cover

COMPREHENSIVE COMPUTATIONAL CHEMISTRY

CONTENTS OF VOLUME 1

LIST OF CONTRIBUTORS FOR VOLUME 1

Editor Biographies

Preface

Acknowledgements

Dedication

Introduction to "Advanced Electronic Structure Methods in Computational Quantum Chemistry"

1 Introduction

2 Chapters and Contents

3 Summary

Modern Basis Sets Across the Periodic Table

Key Points

2 Background

3 Common Families of Basis Sets

3.1 Atomic Natural Orbital Basis Sets

3.2 Correlation Consistent Basis Sets

3.3 Karlsruhe Basis Sets

3.4 Polarization Consistent Basis Sets

3.5 nZaP Basis Sets

3.6 Sapporo Basis Sets

3.7 Dyall Correlation Consistent Basis Sets

4 Modern Basis Sets Across the Periodic Table

4.1 H, He and the First two Main Group Rows

4.2 Alkali and Alkaline Earth Elements

4.3 d-Block Elements

4.4 Post-d Main Group Elements

4.5 f-Block Elements

4.6 Superheavy Elements (6d, 7p)

5 Summary

References

How Coupled-Cluster Theory is Solving the Electron Correlation Problem

2 Brief Sketch of CC Theory

3 Numerical Applications

3.1 Ground States

3.1.1 Tailoring T amplitudes

3.1.2 Analytic gradients and Hessians

3.1.3 Derivative and response theories for properties

3.1.4 Molecular dipole static and dynamic polarizabilities and C6 coefficients

3.1.5 NMR chemical shifts and indirect spin-spin coupling constants

3.1.6 Electron spin (or paramagnetic)-resonance (ESR or EPR) spectra tensors

3.1.7 Beyond Born-Oppenheimer approximation (anharmonic frequencies and vibrational effects on ground state properties)

3.1.8 Composite Methods

3.2 CC Excited States

3.2.1 CC excited state methods

3.2.2 IP-EOM-CC and EA-EOM-CC

3.2.3 Other low scaling EOM-CC methods.

3.2.4 Analytical gradients of EOM-CC and applications

3.2.5 Relativistic effects and Spin-orbit coupling constants

4 Concluding Remarks

Acknowledgment

Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions

Glossary

2 Accuracy in Quantum Chemical Calculations

3 Overview of Composite Ab Initio Methods

3.1 Computational Cost of Composite Ab Initio Methods

3.2 Accuracy of Composite Ab Initio Methods

4 Energy Components in High-Level Composite Ab Initio Methods

4.1 Valence CCSD(T) Energy Components

4.2 Post-CCSD(T) Energy Components

4.3 Secondary Energy Corrections

5 Putting it all Together for Thermochemistry, Kinetics, and Noncovalent Interactions

Acknowledgments

Modern Density Functionals Derived From First Principles

1 Introduction to Kohn-Sham Density Functional Theory

2 Exact Constraints for the Exchange-Correlation Hole and Energy Functional

3 Jacob's Ladder Hierarchy and Some Non-Empirical Functionals on it

3.1 Rung 1: Local Spin Density Approximation

3.2 Rung 2: Generalized Gradient Approximations

3.3 Rung 3: Meta-Generalized Gradient Approximation

3.4 Rung 4: Hybrid Functionals and Self-Interaction Corrections

3.5 Rung 5: RPA-Like Functionals

4 Conclusions

Benchmarking Modern Density Functionals for Broad Applications in Chemistry

2 Brief Classification of DFT Methods

3 Early Benchmark Databases

4 Contemporary, Comprehensive Benchmark Databases

4.1 Database 2015B

4.2 MGCDB84

4.3 The GMTKN Databases

4.4 ACCDB

5 Impact and Benefits of Comprehensive Benchmarking

5.1 Insights Predominantly for DFT Users

5.1.1 The importance of properly treating London dispersion.

5.1.2 Jacob's Ladder and functional recommendations

5.2 Insights Predominantly for DFT Developers

5.2.1 (Semi-)empirical versus non-empirical functionals

5.2.2 Van der Waals DFT and economic alternatives

5.2.3 Is range separation a guarantee for better results?

5.3 Method Development With GMTKN55

6 Benchmarking Beyond Main-Group or Ground-State Chemistry

7 Summary

Relevant Websites

Coupled Cluster Accuracy at DFT Cost: Generalized Isodesmic Schemes in Quantum Chemistry and Illustrative Applications

2 Connectivity-Based Hierarchy (CBH)

3 Original Formalism: CBH for Accurate Heats of Formation

4 CBH for pKa Prediction

4.1 CBH pKa Protocol

4.2 Review of CBH for pKas

5 CBH-Redox: CBH for the Prediction of Redox Potentials

5.1 CBH-Redox Protocol

5.2 Review of CBH-Redox

6 Summary

Competing Interest

Projection-Based Molecular Quantum Embedding via Singular-Value-Informed Orbital Partitioning

2 Projection-Based Embedding

2.1 Nuclear Gradients

2.2 Partitioning the Orbitals

3 Robust Occupied Space Partitioning: SPADE

4 Well-Defined Truncation via Concentric Localization

5 Conclusion

Computational Techniques for Strong Electron Correlation: Matrix Product State Ansatz and its Optimization

2 Matrix Product State

3 Density Matrix Renormalization Group

4 Time Evolving Block Decimation

5 Machine Learning the Configuration Space

6 MPS for Handwriting Recognition

7 MPS Wavefunction Ansatz Optimization by Machine Learning

8 Conclusion

Generalized Energy-Based Fragmentation Approach for Structures and Properties of Periodic Condensed Phase Systems

Key Points.

1 Introduction

2 PBC-GBEF Approach

3 Illustrative Applications

3.1 Lattice Energy Prediction

3.2 Crystal Structure Optimization

3.3 Vibrational Spectra

3.4 NMR Parameters

4 Conclusions and Perspectives

Computational Spectroscopy of Large Molecules by Fragmentation Methods

2 Computational Methods and Theory

3 Results and Discussion

3.1 MIM Method for Geometry Optimization

3.2 MIM Method for Evaluating Vibrational Infrared Spectra (MIM-IR)

3.3 MIM Method for Evaluating Raman Spectra (MIM-Raman)

3.4 MIM Method for Evaluating VCD Spectra (MIM-VCD)

3.5 MIM Method for Evaluating ROA Spectra (MIM-ROA)

3.6 Two-Step-MIM Scheme for Evaluating Raman and ROA Spectra

3.7 MIM Method for Evaluating NMR Spectra (MIM-NMR)

The Effective Fragment Potential: An Ab Initio Force Field

2 Fragmentation Overview

3 Methods for Fragmenting

4 MAKEFP: Making an Effective Fragment Potential

5 EFP-QM

5.1 Current and Future Developments of EFP-QM

6 Accuracy of EFMO Calculations

7 GPU Offloading

8 Summary and Outlook

Advanced Quantum Chemical Methods for Open-Shell Systems

2 Fundamental Concept of Quantum Chemistry

3 Unrestricted Hartree-Fock Method

4 Restricted Open-Shell Hartree-Fock Method

5 Relation Between UHF and ROHF Methods

6 Spin Symmetry

7 Electron Correlation

8 Unrestricted Møller-Plesset Perturbation Theory

9 Concluding Remarks

Quantum Chemistry of d- and f-Block Elements

2 Methodological Aspects

2.1 General Considerations

2.2 Crystal Field and Ligand Field Models

2.3 Basis Sets and Pseudopotentials.

2.4 Relativistic Hamiltonians

2.5 Electronic Structure Methods

2.6 Symmetry

3 Data Bases and Selected Case Studies

3.1 Molecular Structure Data Bases

3.2 Data Bases for Thermochemistry and Barriers

3.3 Spin State Energetics

3.4 Case Study: Orbital Delocalization and Electron Donation via Dative Bonding

3.5 Case Study: Spin Density Distributions, Hyperfine Coupling, and Paramagnetic NMR Shifts

3.6 Case Study: Phosphorescence of Metal Complexes

4 Outlook

Quantum Chemical and Informatics-Based Approaches for Probing Biomolecular Systems Toxicology

2 Role of Chemoinformatics

3 QM Methods for Biomolecular Systems

4 Theoretical Background

5 Role of QM in Quantitative Structural Activity Relationship (QSAR)

6 Role of QM in Toxicity Prediction

7 Molecular Dynamics (MD) Simulation for Biomolecular Systems

8 Role of MD Simulations in Predictive Toxicity

9 System Biology Approaches in Predictive Toxicity

10 Analog Drug Design Using Integrated QM-Informatics Approaches

11 Computational Risk Assessment of Plastic Chemicals and Their Metabolites

12 Concluding Remarks

Quantum Chemical Investigations on Functional Materials

2 Results and Discussion

2.1 alpha-Graphynes Analogs

2.1.1 Design

2.1.2 Structural properties

2.1.3 Electronic properties

2.2 beta-Graphynes Analogs

2.2.1 Design and structural properties

2.2.2 Structural stability

2.2.3 Electronic structure

2.3 gamma-Graphyne Analogs

2.3.1 Design and structural properties

2.3.2 Structural stability

2.3.3 Electronic structure

3 Conclusions

Quantum Algorithms for the Study of Electronic Structure and Molecular Dynamics: Novel Computational Protocols.

Key Points.

Notes:

Includes bibliographical references and index.

Description based on print version record.

Description based on publisher supplied metadata and other sources.

ISBN:

0-12-823256-0

OCLC:

1405843537