title: An efficient parallel algorithm for the calculation of canonical MP2 energies
abstract: We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies. It is based on the Saebo-Almlof direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers
keyphrases: parallel algorithm canonical MP2 energies MP2 energies Saebo-Almlof direct-integral transformation AO integrals synchronization delays second half-transformation basis functions microhartree accuracy PC-based parallel computers