This is a pre-production deployment of Warehouse, however changes made here WILL affect the production instance of PyPI.
Latest Version Dependencies status unknown Test status unknown Test coverage unknown
Project Description


SCFpy is a simple restricted Hartree-Fock code for small molecules and small basis sets. The purpose of this program is for computational chemistry beginner students to understand the concept of RHF and SCF procedure and how they works in the code.

You can use SCFpy to calculate small molecule energy:

$SCFpy -c 0 -b sto-3g
>Total SCF energy = -1.06609574024


pip install SCFpy


git clone
python install


usage: scfpy [-h] [-c CHARGE] [-b BASIS] [-v] [input]

SCFpy: simple restricted Hartree-Fock code

positional arguments:
input                 xyz file of molecule

optional arguments:
-h, --help            show this help message and exit
-c CHARGE, --charge CHARGE
                    specify total charge of the molecule (default: 0)
-b BASIS, --basis BASIS
                    specify basis set (default: sto-3g)
-v, --version         displays the current version of SCFpy



  • You have to have NWChem package installed on your machine.
  • SCFpy get the total number of electrons, kinetic, potential, overlap, two electrons integrals from NWChem output.
  • Tested small molecules like H2, CH4, H2O…..
  • It may very slow for large molecules and large basis sets since SCFpy is single-core based program.


This little program got inspired by Pyquante 2 and Joshua Goings’s HeH+ SCF code. I also got a lot of help from Dr. Kenneth Lopata.



  • first version of SCFpy!!!!
Release History

Release History


This version

History Node

TODO: Figure out how to actually get changelog content.

Changelog content for this version goes here.

Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

Show More

Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
SCFpy-0.1.tar.gz (6.2 kB) Copy SHA256 Checksum SHA256 Source Apr 26, 2016

Supported By

WebFaction WebFaction Technical Writing Elastic Elastic Search Pingdom Pingdom Monitoring Dyn Dyn DNS HPE HPE Development Sentry Sentry Error Logging CloudAMQP CloudAMQP RabbitMQ Heroku Heroku PaaS Kabu Creative Kabu Creative UX & Design Fastly Fastly CDN DigiCert DigiCert EV Certificate Rackspace Rackspace Cloud Servers DreamHost DreamHost Log Hosting