On the use of common effective gore potentials in density functional calculations. I. Test calculations on transition-metal carbonyls

Abstract

The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4 and the second-row carbonyls Mo(CO)6, Ru(CO)5, and Pd(CO)4. Only "small-core" potentials have been used, and these are able to reproduce molecular structures and bond energies from all-electron calculations. Relativistic effects have been estimated for the second-row carbonyls by using quasi-relativistic core potentials. © 1996 John Wiley & Sons, Inc.