Chemical modeling on the atomistic scale has become a general tool in chemistry research, but it is not always easy to understand the limitations of the applied methods or to interpret the results. Here, the concepts of computational chemistry is introduced on the M.Sc./Ph.D. level (basic knowledge in physical chemistry is assumed). The focus is on the user's perspective, the concepts needed to use computational chemistry in state-of-the-art research, and not on the method developer's perspective as efficient algorithms or software implementation.
This first edition includes chapters on computational quantum chemistry and force-field methods, whereas chapters on statistical thermodynamics and molecular simulations will be included in the next edition.