A Beginner's Guide to Computational Chemistry

A Beginner's Guide to Computational Chemistry: Methods and Applications provides a basic discussion of computer functionality through operating systems, system administration, and programming followed by a look at key computational methods for electronic structure methods and molecular mechanics, hybrid methods, and solid-state materials. For each topic, essential non-mathematical information is provided so readers can immediately begin to effectively use computational chemistry software. Sections quickly present essential information regarding the fundamental approaches and applications in a down to earth and uncluttered manner.

This book is ideal for is upper level undergraduate and entry level graduate students completely new to the field of computational chemistry, and those with little background knowledge. It 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
• Highlights the best and most useful computational chemistry, showing the reader how to access them, including software repositories, user groups, and online forums
• Explores the way computational chemists think from historical, ethical, and sociological perspectives