Theoretical Chemistry Accounts

, Volume 128, Issue 1, pp 69–82

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

Regular Article

DOI: 10.1007/s00214-010-0764-0

Cite this article as:
Prascher, B.P., Woon, D.E., Peterson, K.A. et al. Theor Chem Acc (2011) 128: 69. doi:10.1007/s00214-010-0764-0

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.

Keywords

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

Supplementary material

214_2010_764_MOESM1_ESM.doc (126 kb)
Supplementary material 1 (DOC 126 kb)

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Center for Advanced Scientific Computing and Modeling (CASCaM), Department of ChemistryUniversity of North TexasDentonUSA
  2. 2.Department of ChemistryUniversity of Illinois at Urbana-ChampaignUrbanaUSA
  3. 3.Department of ChemistryWashington State UniversityPullmanUSA

Personalised recommendations