wannier90
A tool for obtaining maximally-localised Wannier functions
Materials Science and Computational Chemistry
P4VASP
An Open-Source Visualization Tool for VASP
libxc
A DFT Exchange and Correlation Functionals Library
FPLO
The FPLO® package is a full-potential local-orbital code to solve the Kohn-Sham equations on a regular lattice or with free boundary conditions (finite systems)
Charmm
A Computational Chemistry program for Molecular Modeling and Simulation
ABINIT
Materials Modeling and Electronic Structure Calculations
VASP
The Vienna Ab initio Simulation Package is a computer program for atomic scale materials modelling.
nbo6
The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions.
GULP
Program for performing a variety of types of simulations on materials
Quantum ESPRESSO
Nanoscale electronic-structure calculations and materials modeling