Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

Sid Topiol*, Mark A. Ratner, Jules W. Moskowitz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The question of angular momentum dependence of pseudopotentials or use in molecular electronic structure calculations is investigated. It is found that for the HF molecule it is sufficient to cut off the pseudopotential on the F atom at l = 1 (lmax = lcore + 1).

Original languageEnglish (US)
Pages (from-to)256-259
Number of pages4
JournalChemical Physics Letters
Volume46
Issue number2
DOIs
StatePublished - Mar 1 1977

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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