Computation of molecular electrostatic potential: an efficient algorithm and parallelization

An efficient algorithm fortified by the use of rigorous inequalities has been developed for the computation of molecular electrostatic potential maps. The algorithm has further been parallelized to obtain high computation speeds. This algorithm was tested on some hydrocarbons, azide and nitrate ions, using STO-3G and 4-31G basis-sets. The parallel version of the algorithm implemented on a 32-node machine (Parsytec) is found to give a considerable CPU time factor ranging from 60 to 200 over the HP 9050 AM series machine. The results are found to be accurate up to 6 decimal digits