SCFpy 0.2

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.

0.1

• first version of SCFpy!!!!

0.2

• fixed python2 and 3 compatible problems.