Parallelization of Multireference Perturbation Calculations with GAMESS

摘要

The quasi-degenerate multireference second-order perturbation theory (MRMP2) routines in the GAMESS suite of program codes have been parallelized using a distributed data interface (DDI). Two typical kinds of molecules were chosen for examination of parallelization speedup using one to eight PCs gathered as a cluster and connected by Fast Ethernet. The first example, in which total energies of several low-lying electronic states have been obtained for niobium monohydride, give parallelization speedup of 7.15 when eight PCs were used as a cluster. The second example is the ground-state total energy for a medium sized molecule, 4a, 4b, 8a, 9a-tetrahydro-pyridino[1',2'-4,3]imidazo-lidino[1,5-a]pyridine. When distributed memory is employed, the parallelization speedup improves to 6.84 for the MRMP2 calculations when an eight-PC cluster is used. These results demonstrate that our efforts to achieve the parallelization of MRMP2 routines have been successful.