Molecular integrals for slater type orbitals using coulomb sturmians

James Emil Avery; John Scales Avery

doi:10.1007/s10910-013-0264-2

Molecular integrals for slater type orbitals using coulomb sturmians

7 Citations (Scopus)

Abstract

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.

Original language	English
Journal	Journal of Mathematical Chemistry
Volume	52
Issue number	1
Pages (from-to)	301-312
Number of pages	12
ISSN	0259-9791
DOIs	https://doi.org/10.1007/s10910-013-0264-2
Publication status	Published - 12 Jan 2014

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abstract = "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.",

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AU - Avery, John Scales

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N2 - 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.

AB - 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.

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DO - 10.1007/s10910-013-0264-2

M3 - Journal article

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VL - 52

SP - 301

EP - 312

JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

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Molecular integrals for slater type orbitals using coulomb sturmians

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