PARALLEL PSEUDOSPECTRAL ELECTRONIC-STRUCTURE - II - LOCALIZED MOLLER-PLESSET CALCULATIONS

We have developed a parallel version of our pseudospectral localized M oller-Plesset electronic structure code. We present timings for molecu les up to 1010 basis functions and parallel speedup for molecules in t he range of 260-658 basis functions. We demonstrate that the code is s calable; that is, a larger number of nodes can be efficiently utilized as the size of the molecule increases. By taking advantage of the ava ilable distributed memory and disk space of a scalable parallel comput er, the parallel code can calculate LMP2 energies of molecules too lar ge to be done on workstations. (C) 1998 John Wiley & Sons, Inc.