Molecular basis set generation: Accurate slater basis sets for LiH ground and excited state and Li2 ground state

Ludwik Adamowicz, E. A. McCullough

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

A procedure for generating basis sets for diatomic molecule electronic structure calculations is described. In essence, this procedure maps the results of nearly exact numerical Hartree–Fock calculations into basis set form. Two applications of the procedure are proposed: (a) generation of very high accuracy basis sets, and (b) investigation of basis sets for unusual systems. The latter application is illustrated by some results for diatomic anions.

Original languageEnglish (US)
Pages (from-to)19-23
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume24
Issue number1
DOIs
StatePublished - 1983
Externally publishedYes

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Excited states
Ground state
ground state
diatomic molecules
excitation
Electronic structure
Anions
electronic structure
anions
Molecules

ASJC Scopus subject areas

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

Cite this

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abstract = "A procedure for generating basis sets for diatomic molecule electronic structure calculations is described. In essence, this procedure maps the results of nearly exact numerical Hartree–Fock calculations into basis set form. Two applications of the procedure are proposed: (a) generation of very high accuracy basis sets, and (b) investigation of basis sets for unusual systems. The latter application is illustrated by some results for diatomic anions.",
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