SCELib: A parallel computational library of molecular properties in the single center approach Original Research Article

In this paper the basic formulation of a Single Center Expansion (SCE) method is outlined and the comparative performances on several serial and parallel computing architectures are described. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. Several other SCE properties are described and their method of calculation presented.