State of computational theory for electron dynamics
Simple calculations (single configuration targets) for elastic and electronic excitation on polyatomics can have important impact
Even the simplest calculations on large polyatomics (e.g. c-C4F8) require development of scalable portable algorithms for massively parallel computing
branching ratios are currently not computable even for simplest polyatomics of interest. Internal conversion of energy after excitation, triplet excitation, THIS is what you need 100 TFLOPs for, and this is the quant chem + electron dyn. + nuclear motion.
formalisms use integrals involving continuum functions (not conventional objects of modern quantum chemistry)
All current (continuum) theory based on CI , needs contracted CI and flexible choice of configurations