Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane

Sid Topiol; Arthur A. Frost; Mark A Ratner; Jules W. Moskowitz

Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane

Sid Topiol, Arthur A. Frost, Mark A Ratner, Jules W. Moskowitz

Northwestern University

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

15 Citations (Scopus)

Abstract

The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO's, but that in all cases, proper treatment of the angular momentum dependence is important.

Original language	English
Pages (from-to)	4467-4469
Number of pages	3
Journal	Journal of Chemical Physics
Volume	65
Issue number	11
Publication status	Published - 1976

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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title = "Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane",

abstract = "The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO's, but that in all cases, proper treatment of the angular momentum dependence is important.",

author = "Sid Topiol and Frost, {Arthur A.} and Ratner, {Mark A} and Moskowitz, {Jules W.}",

year = "1976",

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journal = "Journal of Chemical Physics",

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AU - Topiol, Sid

AU - Frost, Arthur A.

AU - Ratner, Mark A

AU - Moskowitz, Jules W.

PY - 1976

Y1 - 1976

N2 - The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO's, but that in all cases, proper treatment of the angular momentum dependence is important.

AB - The utility of nonempirical pseudopotentials in floating spherical Gaussian orbital (FSGO) calculations is examined. Calculations on the methane molecule with various popular pseudopotentials reveal that the best pseudopotentials may not be the most compatible with FSGO's, but that in all cases, proper treatment of the angular momentum dependence is important.

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JO - Journal of Chemical Physics

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