PARALLEL ALGORITHM FOR SCF ANALYTIC HESSIANS .1. SMALL-SCALE ALGORITHM

Authors
WINDUS TL SCHMIDT MW GORDON MS
Citation
Tl. Windus et al., PARALLEL ALGORITHM FOR SCF ANALYTIC HESSIANS .1. SMALL-SCALE ALGORITHM, Chemical physics letters, 216(3-6), 1993, pp. 375-379
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
216
Issue
3-6
Year of publication
1993
Pages
375 - 379
Database
ISI
SICI code
0009-2614(1993)216:3-6<375:PAFSAH>2.0.ZU;2-I
Abstract
A novel parallel algorithm for the calculation of SCF analytic Hessian s is presented for use on a few compute nodes. This algorithm is most useful for a small laboratory with access to several workstations, sin ce the calculation is ultimately dominated by the CPU intensive four-l abel transformation. Parallelization of the one- and two-electron Hess ian integrals is presented, and a timing example is included.