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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.

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

About

Hartree-Fock C++ code

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License

GPL-3.0, GPL-3.0 licenses found

Licenses found

GPL-3.0
LICENSE
GPL-3.0
COPYING

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  • C++ 74.6%
  • Makefile 23.4%
  • C 1.6%
  • Other 0.4%