chunde / hfcxx

Hartree-Fock C++ code

HFCXX

Overview

HFCXX is a Hartree-Fock code in C++. The program currently supports only single-point calculations (i.e. no geometry optimizations). The basis sets STO-3G and STO-6G are included for atoms up to N=8 (oxygen). This program is mainly made for educational purposes.

🆕 Interested in learning Density Functional Theory? Have a look at DFTCXX!

Installation

Simply type: ./configure followed by make

Usage

For example: ./hfcxx molecules/h2.in > h2.out

Contributing

1. Fork it.
2. Create a branch (git checkout -b my_markup)
3. Commit your changes (git commit -am "Added Snarkdown")
4. Push to the branch (git push origin my_markup)
5. Open a [Pull Request][1]
6. Enjoy a refreshing beer and wait