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New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions
Author(s) -
Safouhi H.,
Hoggan P. E.
Publication year - 2000
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 - 10.1002/1097-461x(2000)80:2<236::aid-qua18>3.0.co;2-i
Subject(s) - fourier transform , slater integrals , basis (linear algebra) , coulomb , nonlinear system , physics , selection (genetic algorithm) , basis function , mathematical physics , mathematics , quantum mechanics , computer science , geometry , artificial intelligence , electron
The Fourier transform approach to multicenter electronic integrals from molecules over Slater‐type basis is briefly presented. A basis of B functions is used because of their compact Fourier transform. This leads to analytical expressions involving very oscillatory semi‐infinite integrals for Coulomb and hybrid integrals over three and four atomic centers. These semi‐infinite integrals are evaluated precisely and rapidly with the help of the new nonlinear HD and \documentclass{article}\pagestyle{empty}\begin{document}$H\overline{D}$\end{document} transformations which are based on the D and \documentclass{article}\pagestyle{empty}\begin{document}$\overline{D}$\end{document} transformations. Numerical values are tabulated and presented for a selection of molecular geometries and integrals with emphasis on improved precision and rapidity compared with alternatives methods. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 236–248, 2000