Through this post I am looking to create a resourceful list of textbooks for any one interested in electronic structure theory.

The focus here is to create mostly a mutually exclusive list of answers with some insightful comments or notes. These include books on molecular electronic structure or text specifically focusing on computational aspects.

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    $\begingroup$ I like the idea, but I think a better format would be to put the books in a self-answer and then make that answer community wiki so others can contribute. $\endgroup$
    – Tyberius
    Apr 27, 2022 at 17:34
  • $\begingroup$ I'm open to that, would you like to do it ? $\endgroup$
    – user784
    Apr 27, 2022 at 19:53

2 Answers 2


(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
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    $\begingroup$ Somewhere in Minnesota Professor Cramer is sad. $\endgroup$
    – B. Kelly
    Apr 29, 2022 at 15:28
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    $\begingroup$ A good book for people with with basic knowledge of the topic is Computational Organic Chemistry, 2nd edition, Steven Bacharach, (2014), Wiley. It lacks a deep mathematical description of the equations but explain well the topic in terms of concepts with practical examples. $\endgroup$
    – NickZ
    May 5, 2022 at 19:42

I read Electronic Structure Basic Theory and Practical Methods by Richard M. Martin, University of Illinois, Urbana-Champaign. Here is the link Electronic structure

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    $\begingroup$ I think it would be better if you add this as an entry to the list started in the other answer. $\endgroup$
    – Tyberius
    May 5, 2022 at 11:36

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