Coulomb Sturmians as a basis for molecular calculations

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Coulomb Sturmians as a basis for molecular calculations. / Avery, John Scales; Avery, James Emil.

In: Molecular Physics, Vol. 110, No. 15-16, 2012, p. 1593-1608.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Avery, JS & Avery, JE 2012, 'Coulomb Sturmians as a basis for molecular calculations', Molecular Physics, vol. 110, no. 15-16, pp. 1593-1608. https://doi.org/10.1080/00268976.2012.658876

APA

Avery, J. S., & Avery, J. E. (2012). Coulomb Sturmians as a basis for molecular calculations. Molecular Physics, 110(15-16), 1593-1608. https://doi.org/10.1080/00268976.2012.658876

Vancouver

Avery JS, Avery JE. Coulomb Sturmians as a basis for molecular calculations. Molecular Physics. 2012;110(15-16):1593-1608. https://doi.org/10.1080/00268976.2012.658876

Author

Avery, John Scales ; Avery, James Emil. / Coulomb Sturmians as a basis for molecular calculations. In: Molecular Physics. 2012 ; Vol. 110, No. 15-16. pp. 1593-1608.

Bibtex

@article{c6545ac112f044b18ff5616e493e98ad,
title = "Coulomb Sturmians as a basis for molecular calculations",
abstract = "Almost all modern quantum chemistry programs use Gaussian basis sets even though Gaussians cannot accurately represent the cusp at atomic nuclei, nor can they represent the slow decay of the wave function at large distances. The reason that Gaussians dominate quantum chemistry today is the great mathematical difficulty of evaluating interelectron repulsion integrals when exponential-type orbitals (ETOs) are used. In this paper we show that when many-centre Coulomb Sturmian ETOs are used as a basis, the most important integrals can be evaluated rapidly and accurately by means of the theory of hyperspherical harmonics. For the remaining many-centre integrals, Coulomb Sturmians are shown to have advantages over other ETOs. Pilot calculations are performed on N-electron molecules using the Generalized Sturmian Method.",
author = "Avery, {John Scales} and Avery, {James Emil}",
year = "2012",
doi = "10.1080/00268976.2012.658876",
language = "English",
volume = "110",
pages = "1593--1608",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "15-16",

}

RIS

TY - JOUR

T1 - Coulomb Sturmians as a basis for molecular calculations

AU - Avery, John Scales

AU - Avery, James Emil

PY - 2012

Y1 - 2012

N2 - Almost all modern quantum chemistry programs use Gaussian basis sets even though Gaussians cannot accurately represent the cusp at atomic nuclei, nor can they represent the slow decay of the wave function at large distances. The reason that Gaussians dominate quantum chemistry today is the great mathematical difficulty of evaluating interelectron repulsion integrals when exponential-type orbitals (ETOs) are used. In this paper we show that when many-centre Coulomb Sturmian ETOs are used as a basis, the most important integrals can be evaluated rapidly and accurately by means of the theory of hyperspherical harmonics. For the remaining many-centre integrals, Coulomb Sturmians are shown to have advantages over other ETOs. Pilot calculations are performed on N-electron molecules using the Generalized Sturmian Method.

AB - Almost all modern quantum chemistry programs use Gaussian basis sets even though Gaussians cannot accurately represent the cusp at atomic nuclei, nor can they represent the slow decay of the wave function at large distances. The reason that Gaussians dominate quantum chemistry today is the great mathematical difficulty of evaluating interelectron repulsion integrals when exponential-type orbitals (ETOs) are used. In this paper we show that when many-centre Coulomb Sturmian ETOs are used as a basis, the most important integrals can be evaluated rapidly and accurately by means of the theory of hyperspherical harmonics. For the remaining many-centre integrals, Coulomb Sturmians are shown to have advantages over other ETOs. Pilot calculations are performed on N-electron molecules using the Generalized Sturmian Method.

U2 - 10.1080/00268976.2012.658876

DO - 10.1080/00268976.2012.658876

M3 - Journal article

VL - 110

SP - 1593

EP - 1608

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 15-16

ER -

ID: 46460422