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

Abstract

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.