A local density functional study of the structure and vibrational frequencies of molecular transition-metal compounds

This paper discusses how LDF is used to calculate the geometry and vibrational frequencies of several molecular transition metal compounds with the calculations being done with polarized double-zeta numerical and gaussian basis sets and the geometries obtained by analytic gradient methods. Most results have good agreement as compared to Hartree-Fock results, but LDF predicting bonds too short. 52 refs., 6 tabs.