SCF calculations on MIMD type parallel computers

Summary One of the key methods in quantum chemistry, the Hartree-Fock SCF method, is performing poorly on typical vector supercomputers. A significant acceleration of calculations of this type requires the development and implementation of a parallel SCF algorithm. In this paper various parallelization strategies are discussed comparing local and global communication management as well as sequential and distributed Fock-matrix updates. Programs based on these algorithms are bench marked on transputer networks and two IBM MIMD prototypes. The portability of the code is demonstrated with the portation of the initial Helios version to other operating systems like Parallel VM/SP and PARIX. Based on the PVM libraries, a platform-independent version has been developed for heterogeneous workstation clusters as well as for massively parallel computers.