April 26, 2024, 06:24:53 PM
Forum Rules: Read This Before Posting


Topic: SCF Code from Szabo and Ostlund Modern Quantum Chemistry translated into C.  (Read 3257 times)

0 Members and 1 Guest are viewing this topic.

Offline pm133

  • Regular Member
  • ***
  • Posts: 47
  • Mole Snacks: +5/-0
For those who are using the book Modern Quantum Chemistry. An Introduction to Electronic Structure Theory by Szabo and Ostlund, there is an example SCF code in Appendix B. It is written in Fortran IV which is troublesome to maintain and also to build in the first place.

For a bit of fun I rewrote the code in C and have made it freely available to anyone who wants it. See my Github link below.

https://github.com/pm133/SCF_Szabo


Sponsored Links