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

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

doi:10.1063/1.432982

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

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

^*Corresponding author for this work

Chemistry

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

15 Scopus citations

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 (US)
Pages (from-to)	4467-4469
Number of pages	3
Journal	The Journal of Chemical Physics
Volume	65
Issue number	11
DOIs	https://doi.org/10.1063/1.432982
State	Published - 1976

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.432982

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@article{2631f9cd1fbb4c1092949b118eb587c7,

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",

doi = "10.1063/1.432982",

language = "English (US)",

volume = "65",

pages = "4467--4469",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "11",

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TY - JOUR

T1 - Use of pseudopotentials within the floating spherical Gaussian orbital method

T2 - Calculations on methane

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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U2 - 10.1063/1.432982

DO - 10.1063/1.432982

M3 - Article

AN - SCOPUS:36749112861

SN - 0021-9606

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SP - 4467

EP - 4469

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 11

ER -

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

Abstract

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