SCFpy 0.2

A Simple restricted Hartree-Fock code

SCFpy

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 h2.xyz
>Total SCF energy = -1.06609574024

Installation

pip install SCFpy

or

git clone https://github.com/ipudu/SCFpy.git
python setup.py install

Usage

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

Author

• Pu Du (@pudu.io)

Notes

• 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.

Acknowledgement

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.

News

0.1

• first version of SCFpy!!!!

0.2

• fixed python2 and 3 compatible problems.