A FULL CI ALGORITHM ON THE CRAY T3D - APPLICATION TO THE NH3 MOLECULE

Authors
EVANGELISTI S BENDAZZOLI GL ANSALONI R ROSSI E
Citation
S. Evangelisti et al., A FULL CI ALGORITHM ON THE CRAY T3D - APPLICATION TO THE NH3 MOLECULE, Chemical physics letters, 233(4), 1995, pp. 353-358
Citations number
25
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
233
Issue
4
Year of publication
1995
Pages
353 - 358
Database
ISI
SICI code
0009-2614(1995)233:4<353:AFCAOT>2.0.ZU;2-U
Abstract
A full configuration interaction algorithm on the GRAY T3D massively p arallel computer has been implemented. The algorithm shows good scalin g behaviour as a function of the number of processors. ks an applicati on, we studied a problem that has attracted the attention of several a uthors in the past, i.e. the determination of the ground state energy of ammonia with a valence double-zeta plus polarization (vdzp) basis s et.