Published April 1994 | Version v1
Journal article

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

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

Description

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 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

Additional details

Publishing Information

Journal Title
Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Journal Volume
49
Journal Issue
4
Journal Page Range
p. 3462-3474.
ISSN
1063-651X
CODEN
PLEEE8

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
25053918
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
CALCULATION METHODS; COMPUTERIZED SIMULATION; CONVERGENCE; ELECTRONIC STRUCTURE; INTEGRALS; SLATER METHOD; WAVE FUNCTIONS
Descriptors DEC
FUNCTIONS; SIMULATION