Introduction to Computational Chemistry

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods, ranging from classical to the sophisticated. Although the main focus is on molecular structures and energetics, subjects such as molecular properties, dynamic aspects, relative methods and qualitative models are also covered. No prior knowledge of concepts specific to computational chemistry is required, although some understanding of introductory quantum mechanics and elementary mathematics is assumed.

Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new material:

• Force Field Methods: includes a new section on coarse grained force field methods
• Electronic Structure Methods: this original chapter is split into two, one considering only ab initio Hartree-Fock, and one treating only semi-empirical methods. Tightbinding methods are included in the latter.
• Significantly expanded coverage of methods for handling excited states.
• Basis Sets: covers developments in F12 specific basis sets, and basis sets for RI, as well as Cholesky methods
• Density Functional Methods: updated to include empirically modified DFT methods, especially for treating dispersion, as well as empirical BSSE corrections. A more thorough list of functionals is included.
• Significantly expanded coverage of various linear scaling QM approaches.
• Molecular Properties: Frequency dependent properties are covered in more detail, including an elaboration of time-dependent theory.
• Expanded discussion of performance for typical methods.
• Expanded section on mathematical methods to make the connection between optimization and solving linear systems of equations.
• Discussion of different methods for iteratively solving large systems.

An accessible introduction to the field, covering theory and practical aspects, this classic text is an invaluable guide for advanced undergraduates and graduate students in computational chemistry, as well as for professional researchers using computational methods as a tool for interpretations and designing new experiments and compounds. Appropriate instructor material, including PowerPoint slides of all figures in the book, is provided online.