Computational chemistry is a specialized branch of chemistry that makes use of computer programs to address chemical problems. It involves the calculation of molecular structures and properties by combining theoretical chemistry methods with computational techniques. Key approaches in this field include ab initio methods, molecular dynamics, and density functional theory, among others. The topics included in this book on computational chemistry are of utmost significance and bound to provide incredible insights to readers. This book outlines the processes and applications of the discipline in detail. This book is an essential guide for both academicians and those who wish to pursue this discipline further.