Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Cu Complexes.

ABSTRACT: Heats of formation for nine complexes of the form CuX(n) (X = Cu, H, O, OH, S, F, F(2), Cl, Cl(2)) were calculated using the CCSD and CCSD(T) coupled cluster methods with the 6-31G** and TZVP basis sets as well as the LANL2DZ basis set/pseudopotential on Cu with both the 6-31G** and TZVP basis sets applied to the nonmetal atoms. These values were compared with literature heat of formation values. A second order Douglas-Kroll-Hess relativistic correction was applied at the CCSD/TZVP and CCSD(T)/TZVP levels of theory. Overall, the CCSD(T)/TZVP level of theory with the relativistic correction was most suited for the heat of formation calculations possessing low absolute average error and RMSD and the ability to analyze each copper complex, except for the problematic case of copper(II) fluorid

SUBMITTER: Weaver MN 

PROVIDER: S-EPMC2885807 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature