comp chemThe idiom "The Devil is in the details" is well suited to computational chemistry software.  How accurate is each technique?  What is a convergence failure, and how do I fix it?  How long will this calculation take?  This book grew out of a series of web articles covering these topics.  The discussion and techniques in those web pages were greatly expanded as the book was written.

This book was written to be the one that you reach for when you run into problems using computational chemistry software.  It contains lists of ways to handle common problems, prioritized from the best one to try first to methods of last resort.  There is also an overview of the theory behind the most common computational chemistry techniques.  Although this book does not contain exercises like a classroom text, a number of classes have used it because it is a book the instructor felt the students should own.

Buy on Amazon