Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.
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.
Weigend
Florian
F
Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640, 76021, Karlsruhe, Germany. florian.weigend@int.fzk.de
Ahlrichs
Reinhart
R
D000465:Algorithms; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D011789:Quantum Theory; D011886:Radon / Q000737:chemistry*; D012413:Rubidium / Q000737:chemistry*
D006859:Hydrogen; D012413:Rubidium; D011886:Radon