Computational Quantum Chemistry: Theory and Programming

Computational Quantum Chemistry: Theory and Programming is a practical guide aimed at helping readers make the transition from being users of computational chemistry to developers of computational chemistry methods. After introducing quantum chemistry methods, the text then shows how to derive working equations and efficiently implement the obtained equations into a computer program. Computer code is included after each theoretical concept is introduced, showing the concept in practice. By the end of the book, the reader will have a working molecular integrals library, and Hartree-Fock, configuration interaction, and coupled cluster theory codes.