1. Limited time only! Sign up for a free 30min personal tutor trial with Chegg Tutors
    Dismiss Notice
Dismiss Notice
Join Physics Forums Today!
The friendliest, high quality science and math community on the planet! Everyone who loves science is here!

Good books on practical molecular electronic structure theory?

  1. Nov 15, 2013 #1
    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!
     
  2. jcsd
  3. Nov 27, 2013 #2

    DrDu

    User Avatar
    Science Advisor

    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.
     
Know someone interested in this topic? Share this thread via Reddit, Google+, Twitter, or Facebook

Have something to add?
Draft saved Draft deleted



Similar Discussions: Good books on practical molecular electronic structure theory?
Loading...