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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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.
 

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