Published January 1976 | Version v1
Journal article

Convergence behavior of some multiconfiguration methods

  • 1. Univ. of New Brunswick, Frederiction

Description

The optimization scheme of the ''multiconfiguration method based on the generalized Brillouin theorem'' (MCGBT) has been analyzed and found to converge quadratically. Its rate of convergence has been compared with that of other optimization methods such as the first-order Rayleigh--Schroedinger perturbation, the steepest descent, the single vector diagonalization, the Newton--Raphson, and the conventional SCF method. The convergence of the MCGBT scheme has been found to be superior to the convergence of the above mentioned schemes

Additional details

Identifiers

Publishing Information

Journal Title
International Journal of Quantum Chemistry
Journal Volume
10
Journal Issue
1
Series
Int. J. Quant. Chem.
Journal Page Range
123-134
ISSN
0020-7608

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
7266256
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
BERYLLIUM; CONFIGURATION INTERACTION; HELIUM; LITHIUM; SERIES EXPANSION; WAVE FUNCTIONS
Descriptors DEC
ALKALI METALS; ALKALINE EARTH METALS; ELEMENTS; FUNCTIONS; METALS; NONMETALS; RARE GASES

Optional Information

Notes
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