Programming Tutorial in Chemistry by Python

This project is under-construction and not original!

This is an on-going project which uses awesome Crawford’s Programming Projects as original materials, so in many cases, several sentences may be shamelessly ctrl-c/ctrl-v’ed with little or a little modification. The author of this repository really thanks authors of the origin of this tutorial.

The author also regards PySCF as one of the magnificent quantum packages. In this tutorial, PySCF may become the default SCF and orbital integral engine/interface.

The author also thanks developers of Executable Book Project, which provides pretty, toggleable and executable notebooks. Devs there are really enthusiasts.

This tutorial is intended to touch on many, but certainly not all, of the fundamentals of Python/PySCF programming with an emphasis on quantum chemistry.

Currently, the author is not going to write fundamentals of python. So before heading to the first project, the reader is suggested to review his/hers comperhension of python. Knowledge of other languages with OOP (object-oriented programming), and scientific calculation/simulation software (Matlab, Mathematica, etc.) is also appreciated.

To begin work on the projects you can create a clone of this repository. First navigate to the directory where you would like to keep your programming projects. Then create the clone by this command

git clone

Now you should see a directory called PyCrawfordProgProj/source inside. You will find all of the files that you can see on github.

Indices and tables