Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals | Zendy

Cesco J. C. | Zendy; Denner C. C. | Zendy; Rosso A. E. | Zendy; Perez J. E. | Zendy; Ortiz F. S. | Zendy; Contreras R. H. | Zendy; Giribet C. G. | Zendy; De Azúa M. C. Ruiz | Zendy

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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.

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