NRLMOL
(Original website is at:  http://cst-www.nrl.navy.mil/~nrlmol)

 

            NRLMOL, the Naval Research Laboratory Molecular Orbital Library is a  massively parallel code for electronic structure calculations on large molecules and clusters. The code is based on Kohn-Sham formulation of density functional theory and solves Kohn-Sham equations by expressing the Kohn-Sham orbitals as a linear combintation of Gaussian orbitals.  It permits full or partial structure optimization, calculations of harmonic vibrational frequencies, infra-red spectra, Raman spectra, polarizability, density of staes, joint density of states, vibrational polarizability etc.  NRLMOL  uses the point group symmetry of molecules in efficient manner, and practically any point group (e.g. D20H, Ih, C40H etc) can be used. The default basis set of the NRLMOL has been specifically optimized for the PBE exchange-correlation functional and is much larger than the default basis sets used in other codes.  NRLMOL is  principally developed by Mark Pederson and collaborators.