The scaling approach to multicenter molecular integrals with Slater-type orbitals

Duckhwan Lee; Herschel Rabitz

doi:10.1016/0009-2614(84)80223-7

The scaling approach to multicenter molecular integrals with Slater-type orbitals

Duckhwan Lee, Herschel Rabitz

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

A scaling approach to multicenter molecular integrals with Slater-type orbitals (STOs) is presented. The result is significant in that it shows (1) the existence of a simple relationship between multicenter integrals and (2) an implied computational savings. Operation count estimates indicate that the significant savings would occur for a system having large numbers of STOs on each atom.

Original language	English (US)
Pages (from-to)	187-190
Number of pages	4
Journal	Chemical Physics Letters
Volume	106
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(84)80223-7
State	Published - Apr 20 1984

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(84)80223-7

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title = "The scaling approach to multicenter molecular integrals with Slater-type orbitals",

abstract = "A scaling approach to multicenter molecular integrals with Slater-type orbitals (STOs) is presented. The result is significant in that it shows (1) the existence of a simple relationship between multicenter integrals and (2) an implied computational savings. Operation count estimates indicate that the significant savings would occur for a system having large numbers of STOs on each atom.",

author = "Duckhwan Lee and Herschel Rabitz",

note = "Funding Information: One of us (DL) is grateful to Drs. C. Wulfman, L. Hubbard and D. Fox for helpful discussions.T his work was supported by the Office of Naval Research and the National Science Foundation.",

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AU - Lee, Duckhwan

AU - Rabitz, Herschel

N1 - Funding Information: One of us (DL) is grateful to Drs. C. Wulfman, L. Hubbard and D. Fox for helpful discussions.T his work was supported by the Office of Naval Research and the National Science Foundation.

PY - 1984/4/20

Y1 - 1984/4/20

N2 - A scaling approach to multicenter molecular integrals with Slater-type orbitals (STOs) is presented. The result is significant in that it shows (1) the existence of a simple relationship between multicenter integrals and (2) an implied computational savings. Operation count estimates indicate that the significant savings would occur for a system having large numbers of STOs on each atom.

AB - A scaling approach to multicenter molecular integrals with Slater-type orbitals (STOs) is presented. The result is significant in that it shows (1) the existence of a simple relationship between multicenter integrals and (2) an implied computational savings. Operation count estimates indicate that the significant savings would occur for a system having large numbers of STOs on each atom.

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AN - SCOPUS:48749134189

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SP - 187

EP - 190

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

The scaling approach to multicenter molecular integrals with Slater-type orbitals

Abstract

All Science Journal Classification (ASJC) codes

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