AB-INITIO QUANTUM-CHEMISTRY ON THE GRAY T3E MASSIVELY-PARALLEL SUPERCOMPUTER - II

Gaussian-94 is the series of electronic structure programs. It is an i ntegrated system to model a broad range of molecular systems under a v ariety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massively parallel systems such as the Gray T3E supercom puter. In this study, we discuss the performance of Gaussian using lar ge number of processors. In particular, we analyze the scalability of methods such as Hartree-Fock and density functional theory (DFT), incl uding first and second derivatives. Ln addition, we explore scalabilit y for CIS, MP2, and MCSCF calculations. Scalability and speedups were investigated for most of the examples with up to 64 process elements. A single-point energy calculation (B3-LYP/6-311 + + G(3df,3p) was test ed with up to 512 process elements. (C) 1998 John Wiley & Sons, Inc.