Computational Facilities

The Radiation Lab's Program of theoretical and computational chemistry is conducted locally with several on-site computer clusters and remotely at DOE supercomputer sites.

Quantum chemical studies use a variety of electronic structure program suites including ACES II, ADF, DALTON, DMol3, GAMESS, GAUSSIAN, HONDO, QCHEM, and VASP.

Radiolysis track structure simulations and interfacial radiation chemistry modeling are performed using locally developed software.

Computing platforms include:

• SGI Altix 350 — 16 nodes with shared 32GB ram total
• SGI Origin 200 — 4 nodes with shared 2GB ram total
• Sun UltraSparc E420R — 14 quad CPU nodes each with 4GB ram
• Intel Nocona — 60 dual CPU nodes each with 2GB ram
• Intel ia686 —  48 dual CPU nodes each with 1GB ram
• SGI Origin 300 — 8 nodes with shared 8GB ram total

Supported by the Division of
Chemical Sciences
Office of
Basic Energy Sciences
at the
U.S. Department of Energy

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Radiation Laboratory
Univ. of Notre Dame
Notre Dame, IN 46556

Tel: (574) 631-6163
Fax: (574) 631-8068

Last Modified: 02/17/2006