Materials Science and Computational Chemistry

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)

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.