Ab initio quantum chemistry on a ccNUMA architecture using openMP. III

In this study we report the implementation of Gaussian 98 using OpenMP. Ope nMP is a standard for parallel programming on shared memory computers. We c ompare the performance of OpenMP with methods such as Hartree-Fock (HF) and density functional theory (DFT), including first and second derivatives of the energy. In addition we also look at CI-singles (CIS). Performance was investigated with up to 32 processors and compared against the standard ver sion of Gaussian 98. (C) 2000 Elsevier Science B.V. All rights reserved.