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

Authors
Klene, M Robb, MA Frisch, MJ Celani, P
Citation
M. Klene et al., Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF, J CHEM PHYS, 113(14), 2000, pp. 5653-5665
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
14
Year of publication
2000
Pages
5653 - 5665
Database
ISI
SICI code
0021-9606(20001008)113:14<5653:PIOTCE>2.0.ZU;2-Q
Abstract
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 memor y 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. [S00 21-9606(00)31337-X].