Features

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 combination of Gaussian orbitals. NRLMOL is principally developed by Mark Pederson and collaborators.

Some of the features of NRLMOL or the things that you can do with NRLMOL.

Use of full point group symmetry- you can specify the symmetry operations

Full or partial structure optimization using Cartesian or internal coordinates

Vibrational frequencies

Infra-red spectra

Raman spectra

Density of States

Projected density of states

Vibrational density of states

Polarizability

Vibrational Polarizability

Magnetic anisotropy

Spin Hamiltonians

Site specific polarizabilities

Perturbative Delta SCF for the charge transfer excitations

Fragment Analysis

Population analysis - MESP

Population analysis - AIM

Population analysis - NBO (interface to NBO)