Good books on practical molecular electronic structure theory?

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SUMMARY

This discussion centers on the search for a code-oriented book on molecular electronic structure theory, specifically for writing Self-Consistent Field (SCF) code. The participants highlight the lack of modern resources focused on coding within quantum chemistry, with Szabo and Ostlund's work being the closest reference. It is noted that developing a new quantum chemistry package is a lengthy endeavor, and modifying existing codes like Gamess-US is recommended for non-standard analyses.

PREREQUISITES
  • Understanding of molecular electronic structure theory
  • Familiarity with Self-Consistent Field (SCF) methods
  • Knowledge of quantum chemistry software packages such as Gaussian and Orca
  • Basic programming skills for code adaptation
NEXT STEPS
  • Research the Gamess-US code and its documentation for customization
  • Explore advanced topics in SCF methods and their implementations
  • Investigate other quantum chemistry packages that allow code modification
  • Look for online courses or resources on coding in quantum chemistry
USEFUL FOR

Researchers, computational chemists, and software developers interested in molecular electronic structure theory and those looking to adapt existing quantum chemistry codes for specific analyses.

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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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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