Auxiliary basis sets for density fitting second-order Moller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt

作者：Hill J Grant^*

来源：Journal of Chemical Physics, 2011, 135(4): 044105.

DOI：10.1063/1.3615062

• ab initio calculations
• hafnium
• iridium
• osmium
• perturbation theory
• platinum
• rhenium
• tantalum
• tungsten

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, cc-pwCVnZ-PP, aug-cc-pVnZ-PP, and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Moller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the second-order Moller-Plesset perturbation theory correlation energy, for a test set of small to medium sized molecules, indicate that the density fitting error when utilizing these sets is negligible at three to four orders of magnitude smaller than the orbital basis set incompleteness error.

• 出版日期2011-7-28