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Calculation of integrals with slater basis from the one‐range expansion of the 0 s function
Author(s) -
Rico J. Fernández,
López R.,
Ramírez G.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370106
Subject(s) - slater integrals , range (aeronautics) , basis (linear algebra) , order of integration (calculus) , series (stratigraphy) , series expansion , recurrence relation , mathematics , expression (computer science) , mathematical analysis , computer science , geometry , materials science , geology , paleontology , composite material , programming language
A one‐range expansion of the 0 s ‐ STO —previously reported by us—is employed to derive explicit expressions for the elements of auxiliary matrices—appearing in the calculation of one‐ and two‐electron multicenter integrals with STOS —in the form of infinite series. Then, we are able to perform the formal summation of the series giving both closed expressions for these elements and several relations between them. A computational algorithm based on these formal developments is proposed and its numerical behavior is analyzed.