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Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals
Author(s) -
Cesco J. C.,
Denner C. C.,
Rosso A. E.,
Perez J. E.,
Ortiz F. S.,
Contreras R. H.,
Giribet C. G.,
De Azúa M. C. Ruiz
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540161207
Subject(s) - atomic orbital , slater type orbital , exponential type , exponential function , fourier series , basis set , fourier transform , center (category theory) , series (stratigraphy) , slater integrals , set (abstract data type) , type (biology) , mathematics , order of integration (calculus) , computational chemistry , physics , mathematical analysis , quantum mechanics , linear combination of atomic orbitals , chemistry , computer science , molecule , geology , paleontology , programming language , crystallography , electron
Three‐ and four‐center Slater orbital bielectronic integrals are evaluated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partial sums are analyzed in detail for 1 s orbitals. The comparison with the Fourier transform–based method brings forth encouraging perspectives for the present approach. © 1995 John Wiley & Sons, Inc.