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Introduction

HFCXX is a small software package used for Restricted Hartree Fock (RHF) simulations. It is written in C++ and should run decently fast for small to medium number of molecules.

Navigation

• Files
• Technical Details
• References

Features

• RHF
• STO-3G basis-set
• Output of molecular orbitals in terms of constituting atomic orbitals

Compilation

A Makefile is added for easy compilation on Linux and Mac. For the Windows version binaries will be made (upcoming).

Upcoming improvements

• Improved matrix diagonalization algorithm(s)

Upcoming features

• Additional basis-sets (STO-6G, 3-21g)
• Geometry optimization
• Binaries (32 and 64 bits) for Windows platforms