Introduction to Computational Chemistry

Introduction to Computational Chemistry: Methods and Applications provides a foundational, introductory overview of this critical and important field designed to give students a clear and supportive pathway. It is intended to be a non-mathematics heavy introduction to the methods used in computational chemistry, together with information about how HPC-style computers are set up and utilized for performing calculations. It also provides novel insight into the computational chemist mentality: sometimes, the way computational chemists operate can seem strange to someone not yet immersed in the field. The book starts with a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at the key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each subject, essential non-mathematical information is first provided so that the reader can immediately begin to effectively use computational chemistry software. This introductory material is followed by a section that provides more theoretical information and then references for the reader wishing to go much deeper. Often this type of book overloads the reader with too much information; this one is set up in such a way as to quickly present essential information regarding the fundamental approaches and applications of computational chemistry to beginners in a down to earth and uncluttered manner, while providing the means and resources for more advanced readers to explore further. Introduction to Computational Chemistry: Methods and Applications is written primarily for upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, with little background knowledge; the book is well suited to entry level courses at this level.

• Provides upper level undergraduate and entry level graduate students with a basic knowledge of computational chemistry methods in a straightforward, non-mathematical format that asks: what are their differences, what do they do, what are their strengths, and what are their limitations?
• Represents a clear and helpful pathway the best and most useful computational chemistry resources by showing the reader how to access them, including software repositories, user groups, and online forums
• Also explores the way computational chemists think from historical, ethical, and sociological perspectives