Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr

Six minimal basis sets of contracted Gaussian-type functions (GTFs) are developed for the third-row atoms K through Kr. The smallest and largest sets for transition metal atoms are (3333/33/3) and (8433/84/ 8), respectively, where a slash distinguishes the s, p, and d symmetries and single-digit figures in the parentheses denote the numbers of primitive GTFs. The two largest sets, (7433/74/7) and (8433/84/8), surpass the (62111111/ 33111/311) set of Schaefer et al. in the associated total energies. Our (8433/84/8) set is also superior to their (842111/631/411) set. The quality of the present basis sets is tested by self-consistent field (SCF) and configuration interaction (CI) calculations on the Cut molecule. As the accuracy of the basis set increases, SCF calculations show a decrease in the dissociation energy and an increase in the equilibrium internuclear distance. The same tendencies are found in the results of CT calculations with and without a Davidson correction. All the present basis sets are freely available at the internet address: http://202.35.198.41/similar to htatewaki.