TITLE

Molecular integrals with Slater basis. IV. Ellipsoidal coordinate methods for three-center nuclear attraction integrals

AUTHOR(S)
Rico, J. Fernández; López, R.; Ramírez, G.
PUB. DATE
November 1992
SOURCE
Journal of Chemical Physics;11/15/1992, Vol. 97 Issue 10, p7613
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We develop and check an updated version of the ellipsoidal coordinate methods for the calculation of three-center nuclear attraction integrals with Slater-type orbitals (STOs). A first set of recurrence relations allows us to express these integrals in terms of some basic potentials. The basic potentials are classified in short- and long-range types, and then calculated in specific ways from auxiliary functions obtained by using a new set of both stable and fast recurrence relations. Numerical tests show that the procedure enables to reach very high accuracy in the integrals with a low computational cost.
ACCESSION #
7644836

 

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