SOME REMARKS ON THE USE OF THE 3-TERM RECURRENCE METHOD IN THE CONFIGURATION-INTERACTION EIGENVALUE PROBLEM

Authors
BOFILL JM ANGLADA JM
Citation
Jm. Bofill et Jm. Anglada, SOME REMARKS ON THE USE OF THE 3-TERM RECURRENCE METHOD IN THE CONFIGURATION-INTERACTION EIGENVALUE PROBLEM, Chemical physics, 183(1), 1994, pp. 19-26
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
183
Issue
1
Year of publication
1994
Pages
19 - 26
Database
ISI
SICI code
0301-0104(1994)183:1<19:SROTUO>2.0.ZU;2-8
Abstract
Some comments and improvements of the Lanczos-type method proposed rec ently by van Lenthe and Pulay are made. It is concluded that this algo rithm is very efficient computationally. Its generalization to excited states, without the use of projection techniques, is also considered. Some numerical examples are given.