QUANTUM THEORETICAL AND SPECTROSCOPIC COMPUTATIONS AT THE NATIONAL RESOURCE FOR COMPUTATION IN CHEMISTRY

Author Institution:Quantum Mechanical computations can often be used to obtain accurate spectroscopic data, sometimes not accessible by experimental methods. Such calculations require state-of-the-art computer codes and, often, large scale computers. The NRCC can play an important role in providing such capabilities to the chemistry community. A brief presentation of the facilities and programs available at NRCC will be given, followed by discussion. Suggestions and comments on the NRCC program will be welcomed