Comparative investigation of the effect of type of density functional in the determination of geometrical parameters in a Cu complex

چکیده مقاله

The effects of short-range electron correlation, long-range electron exchange, local and nonlocal parts of density, higher order gradients of density, and adding some percentage of Hartree-Fock exchange to the functional on the prediction of geometrical parameters were investigated. A copper complex namely 1,2-bis(1,4,7-triaza-1-cyclononyl) ethane copper (II) with Jahn-Teller distortion in octahedral geometry was used to evaluate the performance of 50 commonly available density functionals. The standard 3-21G basis set was used for all light elements, while pseudo potential LANL2DZ was used for the copper atom. The best bond lengths and bond angles were obtained using M05-2x and OP functionals respectively. Also in order to more accurate survey the performance of B3LYP, we used this functional with two all-electron basis sets (6-31G and 3-21G) and three basis sets involving effective core potentials (LANL2DZ/3-21G, LANL2DZ, and LACVP). © 2013 World Scientific Publishing Company.