Computational Implementation of Spectral Theory

A special purpose computer code suite is devised and implemented for operation on workstation and supercomputer platforms in a feasibility demonstration of the spectral theory of molecular electronic structure. The code provides the basis for validation of the theory on triatomic molecules containing hydrogen, carbon, nitrogen, and oxygen atoms in arbitrary combinations. Representative calculations are performed of the ground electronic state wave functions and potential energy surfaces of selected covalently bonded compounds in demonstration of the capabilities of the approach, and in preliminary benchmark timing and other comparisons with conventional quantum-chemistry methods. Excited electronic states which participate in potential energy surface crossings in high-symmetry spatial arrangements are calculated to demonstrate the feasibility of the method in this connection in selected cases. The Phase I algorithms and code architecture employed facilitate subsequent Phase II development of a code suite which provides the basis for commercialization of a new performance-optimized software product designed to satisfy perceived R&D needs in the government, private, and public sectors.