EXTENSION OF THE PS-GVB ELECTRONIC-STRUCTURE CODE TO TRANSITION-METALCOMPLEXES

We have developed a parameterization enabling ab initio electronic str ucture calculation via the PS-GVB program on transition-metal-containi ng systems using two standard effective core potential basis sets. Res ults are compared with Gaussian-92 for a wide range of complexes, and superior performance is demonstrated with regard to computational effi ciency for single-point energies and geometry optimization. Additional ly, the initial guess strategy in PS-GVB is shown to provide considera bly more reliable convergence to the ground state. (C) 1997 John Wiley & Sons, Inc.