Use of pseudopotentials within the floating spherical Gaussian orbital method

Calculations on methane

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

Research output: Contribution to journalArticle

14 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

Fingerprint

Orbital calculations
Angular momentum
Methane
floating
pseudopotentials
methane
orbitals
Molecules
angular momentum
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Use of pseudopotentials within the floating spherical Gaussian orbital method : Calculations on methane. / Topiol, Sid; Frost, Arthur A.; Ratner, Mark A; Moskowitz, Jules W.

In: Journal of Chemical Physics, Vol. 65, No. 11, 1976, p. 4467-4469.

Research output: Contribution to journalArticle

Topiol, Sid ; Frost, Arthur A. ; Ratner, Mark A ; Moskowitz, Jules W. / Use of pseudopotentials within the floating spherical Gaussian orbital method : Calculations on methane. In: Journal of Chemical Physics. 1976 ; Vol. 65, No. 11. pp. 4467-4469.
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