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!
Simply type:
./configure followed by
make
For example:
./hfcxx molecules/h2.in > h2.out
- Fork it.
- Create a branch (
git checkout -b my_markup) - Commit your changes (
git commit -am "Added Snarkdown") - Push to the branch (
git push origin my_markup) - Open a [Pull Request][1]
- Enjoy a refreshing beer and wait