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

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

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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 languageEnglish
Pages (from-to)4467-4469
Number of pages3
JournalJournal of Chemical Physics
Volume65
Issue number11
Publication statusPublished - 1976

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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