Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy

Phys Chem Chem Phys. 2005 Sep 21;7(18):3297-305. doi: 10.1039/b508541a. Epub 2005 Aug 4.

Abstract

Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtained by (partly) modifying bases developed previously. A large set of more than 300 molecules representing (nearly) all elements-except lanthanides-in their common oxidation states was used to assess the quality of the bases all across the periodic table. Quantities investigated were atomization energies, dipole moments and structure parameters for Hartree-Fock, density functional theory and correlated methods, for which we had chosen Møller-Plesset perturbation theory as an example. Finally recommendations are given which type of basis set is used best for a certain level of theory and a desired quality of results.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Chemical Phenomena
  • Chemistry, Physical
  • Hydrogen / chemistry*
  • Models, Chemical*
  • Oxidation-Reduction
  • Quantum Theory
  • Radon / chemistry*
  • Rubidium / chemistry*

Substances

  • Hydrogen
  • Rubidium
  • Radon