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On convergence of the normalized elimination of the small component (NESC) method.

Authors :
Filatov, Michael
Dyall, Kenneth G.
Source :
Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2007, Vol. 117 Issue 3, p333-338. 6p. 3 Charts.
Publication Year :
2007

Abstract

The convergence behavior of the iterative solution of the normalized elimination of the small component (NESC) method is investigated. A simple and efficient computational protocol for obtaining the exact positive-energy eigenvalues of the relativistic Hamiltonian starting from the energies obtained within the regular approximation is suggested. The protocol is based on the analysis of the relationship between the eigenvalues of the quasi-relativistic Hamiltonian in the regular approximation and the positive-energy eigenvalues of the exact relativistic Hamiltonian which was derived in the course of this work. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
1432881X
Volume :
117
Issue :
3
Database :
Academic Search Index
Journal :
Theoretical Chemistry Accounts: Theory, Computation, & Modeling
Publication Type :
Academic Journal
Accession number :
24241323
Full Text :
https://doi.org/10.1007/s00214-006-0161-x