期刊
JOURNAL OF CHEMICAL PHYSICS
卷 113, 期 14, 页码 5653-5665出版社
AMER INST PHYSICS
DOI: 10.1063/1.1290014
关键词
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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].
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