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

被引：60

作者：

Klene, M ^{[1
]}

Robb, MA

Frisch, MJ

Celani, P

机构：

[1] Kings Coll London, London WC2R 2LS, England

[2] Lorentzian Inc, N Haven, CT 06473 USA

[3] Univ Stuttgart, Inst Theoret Chem, D-70569 Stuttgart, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 14期

关键词：

D O I：

10.1063/1.1290014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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].

引用

页码：5653 / 5665

页数：13

共 20 条

[1] A VECTOR AND PARALLEL FULL CONFIGURATION-INTERACTION ALGORITHM [J].