(We should add short descriptions to each of these as well as any new additions. Additionally, it would be good to break this list into categories, e.g. general, DFT, post-HF and many-body theories):
- McWeeny, R. (1989). Method of molecular quantum mechanics. 2nd edition.
- Szabo, A., & Ostlund, N. S. (2012). Modern quantum chemistry: introduction to advanced electronic structure theory.
- Levine, I. N. (2000). Quantum chemistry.
- Parr, R. G. (1980). Density functional theory of atoms and molecules. Springer, Dordrecht.
- Cook, D. B. (2005). Handbook of computational quantum chemistry. Courier Corporation.
- Piela, Lucjan. (2006). Ideas of quantum chemistry. Elsevier
- Koch, W., & Holthausen, M. C. (2015). A chemist's guide to density functional theory. John Wiley & Sons.
- Helgaker, T., Jorgensen, P., & Olsen, J. (2014). Molecular electronic-structure theory. John Wiley & Sons.
- Wilson, S. (2014). Electron correlation in molecules. Courier Corporation.
- Jensen, Frank (2017). Introduction to Quantum Chemistry. 3rd ed. Wiley:
This is an introductory book about quantum chemistry in general. It covers a broad range of topics, starting from the basics of Schrodinger equation, to Hartree-Fock, preturbation theory, coupled-cluster and configuration interaction, relativistic methods. It also deals with basis sets, wave function analyses, calculation of molecular properties, semi-empirical methods and empirical force fields. Mathematical derivations and formulae are provided but they are not the main focus of the book. Overall an excellent book that touches on almost all aspects of modern computational chemistry
- Cramer, Christopher (2004). Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Wiley