PASSING THE SEVERAL BILLION LIMIT IN FCI CALCULATIONS ON A MINICOMPUTER - A NORM-CONSISTENT ZERO CI THRESHOLD ESTIMATE WITHIN THE DYNAMIC CI APPROACH

Authors
MITRUSHENKOV AO DMITRIEV YY
Citation
Ao. Mitrushenkov et Yy. Dmitriev, PASSING THE SEVERAL BILLION LIMIT IN FCI CALCULATIONS ON A MINICOMPUTER - A NORM-CONSISTENT ZERO CI THRESHOLD ESTIMATE WITHIN THE DYNAMIC CI APPROACH, Chemical physics letters, 235(5-6), 1995, pp. 410-413
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
235
Issue
5-6
Year of publication
1995
Pages
410 - 413
Database
ISI
SICI code
0009-2614(1995)235:5-6<410:PTSBLI>2.0.ZU;2-Z
Abstract
An efficient procedure for the energy estimate in the zero CI threshol d limit is suggested within the dyanamic CI approach. The procedure gi ves accurate estimates of full-CI energies. It is illustrated by numer ical examples for some large scale full-CI problems including 7.2 bill ion determinants calculations for the H2O molecule.