Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Brian P. Prascher, David E. Woon, Kirk A. Peterson, Thom H. Dunning, Angela K. Wilson

Research output: Contribution to journalArticle

Abstract

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pVnZ), augmented valence (aug-cc-pVnZ), core-valence (cc-pCVnZ), and weighted core-valence (cc-pwCVnZ) basis sets. The basis sets are also re-contracted for Douglas-Kroll scalar relativistic calculations and are found to be superior to non-relativistic basis sets in recovering scalar relativistic effects. CCSD(T) computations have been performed with these basis sets, and a series of properties have been examined, including atomic ionization potentials and electron affinities, optimized molecular geometries, harmonic vibrational frequencies, atomization energies, and enthalpies of formation for the molecules Li2, LiF, BeO, BeF, BeH2, BeF2, Na2, NaF, MgO, MgF, MgH2, and MgF2.

Original languageEnglish (US)
Pages (from-to)69-82
Number of pages14
JournalTheoretical Chemistry Accounts
Volume128
Issue number1
DOIs
StatePublished - Jan 1 2011

Keywords

  • Alkali metal
  • Alkaline earth metal
  • Core-valence
  • Correlation consistent
  • Gaussian basis sets

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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