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.