Journal of Chemical Physics, Vol.113, No.14, 5653-5665, 2000
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.