Good books on practical molecular electronic structure theory?

In summary, the conversation discussed the search for a good code-oriented book on molecular electronic structure theory, specifically one that focuses on coding throughout the book. The closest option mentioned was the appendix of Szabo and Ostlund's book, but it was not as comprehensive as desired. The idea of writing a new quantum chemistry package was also brought up, but it was suggested to modify existing programs for non-standard analysis.
  • #1
JustAChemist
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0
Does anyone know of a good code-oriented book on molecular electronic structure theory?

I've been looking for a good modern book that teaches how to write SCF code to solve simple cases of the kind of problem that standard quantum chemistry packages (e.g. Gaussian, Orca) are used for without much luck for quite a few years now. The closest I've come is the appendix of Szabo and Ostlund, but I was really hoping for something that places a fairly large focus on code throughout the book.

(This question might belong in the Chemistry forum, but I thought I'd give it a try here first.)

Thank-you!
 
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  • #2
I don't know of any book on coding quantum chemistry codes. Probably Szabo Ostlund is the closest you can get.
What do you mean with "too solve simple cases of the kind of problem that standard quantum chemistry packages (e.g. Gaussian, Orca) are used for without much luck for quite a few years now."?
Writing anew a quantum chemistry package is a task of several years.
If you really plan to do some non-standard analysis, it is usually advisable to just change some subroutines in a pre-existing program.
E.g. the code of Gamess-US is free and you can adapt routines for your purposes.
 

1. What is molecular electronic structure theory?

Molecular electronic structure theory is a branch of theoretical chemistry that aims to understand and predict the electronic structure and properties of molecules. It combines principles from quantum mechanics, statistical mechanics, and computational methods to study the behavior of electrons within molecules.

2. What makes a book on practical molecular electronic structure theory "good"?

A good book on practical molecular electronic structure theory should provide a comprehensive and clear explanation of the underlying theory and concepts, as well as practical applications and examples. It should also include relevant exercises and problems for readers to practice and apply their knowledge.

3. Who can benefit from reading books on practical molecular electronic structure theory?

Books on practical molecular electronic structure theory can benefit students, researchers, and professionals in the fields of chemistry, physics, materials science, and nanotechnology. Anyone interested in understanding the fundamental principles and applications of molecular electronic structure theory can also benefit from reading these books.

4. Are there any recommended books on practical molecular electronic structure theory?

Yes, there are many highly recommended books on practical molecular electronic structure theory, including "Quantum Chemistry" by Donald A. McQuarrie, "Molecular Electronic-Structure Theory" by Trygve Helgaker, "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" by Attila Szabo and Neil S. Ostlund, and "A Chemist's Guide to Density Functional Theory" by Wolfram Koch and Max C. Holthausen.

5. How can I determine the level of difficulty of a book on practical molecular electronic structure theory?

The level of difficulty of a book on practical molecular electronic structure theory can be determined by looking at the target audience, the level of mathematical rigor, and the complexity of the topics covered. It is also helpful to read reviews and ratings from other readers to get an idea of the book's difficulty level.

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