Proposal

Narrative

This application requests funds for the purchase of Gaussian and GaussView software programs for use on FAU’s high performance computing (HPC) server, Ko’Ko.  Gaussian is one of the world’s premier software packages for performing electronic structure calculations on molecular systems. Gaussian is equipped with a wide range of powerful algorithms for performing molecular dynamics, ab initio, and semi-empirical level calculations under a user-friendly interface (GaussView).  This enables high-level theoretical data to be generated on small molecules as well as large extended network and polymeric molecular systems (e.g., proteins and DNA).  Some of the molecular parameters that can be computed using Gaussian include molecular energies, structures, absorption spectra, vibrational frequencies, IR and Raman spectra, molecular orbital systems, charge distributions, dipole moments, and solvent effects, all of which constitute essential data for chemists, biochemists, and engineers alike as they strive to model and interpret their experimental data with state-of-the-art theory.

FAU currently owns perpetual Gaussian 09 and GaussView 5 licenses for use on Windows-based PCs.  This license was obtained by Dr. Terentis approximately five years ago and has been used extensively by multiple faculty in the Department of Chemistry and Biochemistry (e.g., Drs. Terentis, Du, De Lill, West, Lepore, Roche, and Snyder) for their research involving both undergraduate and graduate students.  Dr. Terentis also employs the Gaussian software for teaching Physical Chemistry 1 and 2 courses, which is an essential tool for teaching the theories of molecular structure, bonding, and spectroscopy.  Approximately 50 undergraduate physical chemistry students per year currently benefit from the availability of this software in addition to dozens of undergraduate and graduate student researchers.

The purpose of this application is to upgrade FAU’s Gaussian/GaussView site license for use on the FAU HPC server.  Running Gaussian calculations on desktop PCs (as is currently the case) severely limits the speed and size of the calculations that can be performed by researchers at FAU.  Having Gaussian available for use on a multi-node HPC server such as Ko’Ko will greatly improve FAU’s research computing capacity, enabling a much higher volume of calculations to be completed as well as much larger computational problems to be tackled using the Gaussian software, leading to higher impacting research results.  Furthermore, with Gaussian being available for use on a central HPC server, Gaussian will become more widely used by FAU faculty and students.  The availability and applications of Gaussian on the HPC server will be announced and advertised via email and on appropriate FAU web pages to ensure that all FAU faculty and students may benefit from this powerful computational resource.

Facilities

No facility renovations or upgrades are required.

Hardware Requirements

The requested Gaussian and GaussView software is fully compatible with the existing "Ko'Ko" HPC server at FAU.  No new hardware is being requested.

Software Requirements

Personnel Costs

None requested.

Other Costs

Not applicable.

Timeline

January 2016 - purchase and delivery of requested software.
February 2016 - installation of software on Ko'Ko with assistance from FAU HPC staff; performance testing.
March 2016 - development of remote access instructions and advertisement to FAU community.

Sustainability

We are purchasing a perpetual, unrestricted site license, enabling the software to be used indefinitely on the existing HPC hardware.

Resource Matching

Not applicable.

Implementing Organization

Department of Chemistry and Biochemistry and FAU Office of Informational Technology.