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Understanding physical and chemical phenomena at the electronic and molecular levels has become a necessity in many areas of science and engineering. Computational chemistry plays a major role in providing understanding of different molecular and electronic behaviors. Computational chemistry functions as a complement to experiment and also as the only available method when experiment is not possible. The Computational Chemistry group at NCSA supports a wide range of computational chemistry and computational biology software. We provide a variety of services to NCSA users: consulting, training, collaboration, porting, and benchmarking. We also actively participate in portals and grid-based tools development to enable access to the varied and distributed computing facilities .
A list of high-performance computational chemistry packages that are currently being supported. The list includes their availability and any licensing restrictions that may apply. For updates of computational chemistry software at NCSA, please follow this link.
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