A. Derecskeikovacs et Ds. Marynick, NONEMPIRICAL WAVE-FUNCTIONS FOR VERY LARGE MOLECULES .3. EXTENSION OFTHE PRDDO M AND PRDDO/M/FCP METHOD TO MAIN-ROW ELEMENTS GA-BR/, International journal of quantum chemistry, 63(6), 1997, pp. 1091-1097
We describe the extension of the modified version of the method of par
tial retention of diatomic differential overlap (PRDDO/M) and its froz
en-core potential implementation (PRDDO/M/FCP) to third main row eleme
nts. New minimal basis sets containing contracted double-zeta represen
tations of the 3d shell and single-zeta representations for the 1s, 2s
p, 3sp, and 4sp shells have been developed for Ga-Br. These basis sets
yield molecular geometries which are in much better agreement with ex
periment than are traditional STO-3G representations. The frozen-core
potential version replaces the explicit treatment of the 1s, 2sp, and
3spd core orbitals with a pseudopotential which is based on the actual
core-valence integrals. PRDDO/M calculations are at least one order o
f magnitude faster than are ab initio calculations with similar basis
sets and provide molecular geometries and atomic charges which are in
good agreement with the reference ab initio calculations. (C) 1997 Joh
n Wiley & Sons, Inc.