The application is a parallel implementation of a subset of Natural Bond Orbital analysis relevant to my project. NBO http://www.chem.wisc.edu/~nbo5/
is immensely useful in quantum chemistry and is the most rational and accurate of the quantum analyses. NBO is presently coded in single-threaded Fortran. Quantum chemistry is about to see a huge speed increase in the form of TeraChem, but NBO (which runs after the electronic structure system, TeraChem in this case) is not close to keeping up. TeraChem http://www.petachem.com/
is delivering 1000 times the uniprocessor performance of the mature quantum package GAMESS for larger molecules.