Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF

We present an implicitly parallel, direct reduced list method for integral-driven full CI (FCI) algorithms to be used in CAS-SCF. Our algorithm makes efficient use of modern supercomputer hardware supporting both shared memory and distributed memory architectures. The applicability and efficiency is demonstrated with a CAS-SCF(14,14) calculation on stilbene and a CAS-SCF(8,16) calculation on pentalene. (C) 2000 American Institute of Physics. [S0021-9606(00)31337-X].