UTEP-NRLMOL

UTEP-NRLMOL, 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. It permits full or partial structure optimization, calculations of harmonic vibrational frequencies, infra-red spectra, Raman spectra, polarizability, density of states, joint density of states, vibrational polarizability etc. UTEP-NRLMOL uses the point group symmetry of molecules in an efficient manner, and practically any point group (e.g. D20H, Ih, C40H etc) can be used. The default basis set of the UTEP-NRLMOL has been specifically optimized for the PBE exchange-correlation functional and is much larger than the default basis sets used in other codes.
UTEP-NRLMOL is being maintained and developed at the Electronic Structure Lab at UTEP since 2006, it is based on original code by Mark Pederson.
The current code has been modernized with several new functionalities and has been used to simulate systems containing up to 50,000 basis functions.

The core development team at UTEP is:
Tunna Baruah
Luis Basurto
Carlos M. Diaz
Yoh Yamamoto
Rajendra Zope

We are also developing the FLOSIC code under the FLOSIC-CCS center supported by DOE.