Convergence accelerators in the computation of molecular integrals over Slater-type basis functions in the two-range one-center expansion method

Journal Article · Fri Apr 01 00:00:00 EST 1994 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; (United States)

DOI:https://doi.org/10.1103/PhysRevE.49.3462· OSTI ID:5003337

Bouferguene, A; Fares, M ^[1]

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1. Laboratoire de Chimie Theorique, Universite de Nancy I, Boite Postale 239, 54506 Vandoeuvre-Les-Nancy (France)

The so-called nonlinear transformations may be of substantial help in many practical problems including the so-called multicenter integrals. In this work Wynn's epsilon algorithm and the Levin's [ital u] transformation have been used to improve the convergence of the series representation of three-center two-electron integrals obtained via the so-called two-range one-center expansion method.

• OSTI ID: 5003337
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics; (United States), Vol. 49:4; ISSN 1063-651X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
CALCULATION METHODS
COMPUTERIZED SIMULATION
CONVERGENCE
INTEGRALS
SLATER METHOD
WAVE FUNCTIONS
FUNCTIONS
SIMULATION
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)