Knowledge Bank

The research effort underway at Ames Research Center to calculate diatomic molecular properties is discussed. The goal of this work is to calculate properties with a reliability equal to those from high-quality laboratory experiments, but at considerably less expense. To achieve this level of reliability, a very general, large scale MCSCF computer program is being developed which utilizes both the powerful new ILLIAC IV parallel computer and a standard CDC 7600 machine. Two major time consuming areas in the MCSCF process (the numerical evaluation of the 1/$r12$ electron repulsion integral and the supermatrix contraction) are shown to be ideally suited for the parallel processing techniques of the ILLIAC IV computer. Time comparisons between the ILLIAC IV processor and the serial CDC 7600 computer will be given, contingent upon ILLIAC IV availability.