Comparison of FSGO, Hartree-Fock-Roothaan and pseudopotential calculations for Li2

Mark A Ratner, Arthur A. Frost, Sid Topiol, John R. Sabin

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Plots of the pseudopotentials, valence orbitals and their differences for FSGO, large-basis Hartree-Fock-Roothaan and pseudopotential calculations on Li2 are presented. In agreement with earlier arguments, it is concluded that the success of the FSGO procedure depends upon a balanced description of core and valence orbitals. If the description of the core is improved compared to the simple FSGO single-Gaussian characterization, the use of simple FSGO for the valence density is not well attuned to the (more structured) core, and poor results are obtained. Conversely, a proper FSGO pseudopotential yields highly satisfactory FSGO valence orbitals, but is not successful if applied in a large-basis ab initio calculation.

Original languageEnglish
Pages (from-to)324-334
Number of pages11
JournalJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
Volume74
DOIs
Publication statusPublished - 1978

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pseudopotentials
valence
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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Cite this

Comparison of FSGO, Hartree-Fock-Roothaan and pseudopotential calculations for Li2. / Ratner, Mark A; Frost, Arthur A.; Topiol, Sid; Sabin, John R.

In: Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, Vol. 74, 1978, p. 324-334.

Research output: Contribution to journalArticle

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