A Simple restricted Hartree-Fock code
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
pip install SCFpy
git clone https://github.com/pudu1991/SCFpy.git python setup.py 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!!!!