Molecular integrals for slater type orbitals using coulomb sturmians

The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO’s in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has...

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Bibliographic Details
Published in:Journal of mathematical chemistry 2014, Vol.52 (1), p.301-312
Main Authors: Avery, James Emil, Avery, John Scales
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Math. Applications in Chemistry
Original Paper
Physical Chemistry
Theoretical and Computational Chemistry
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Summary:The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO’s in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.
ISSN:0259-9791
1572-8897
DOI:10.1007/s10910-013-0264-2