Uniform quality constrained gaussian basis sets

Abstract

Uniformly balanced (6^S3^P), (7^S3^P), and (8^S4^P) gaussian basis sets with identical exponent sets for functions describing the 2s and 2p subshells have been obtained for the first row atoms. The basis sets have been determined using a direct optimization technique; they are thoroughly balanced and satisfy a rigorous quality criterion. These uniform quality constrained basis sets were designed for applications in ab initio programs of the type of the GAUSSIAN 70 program system, that may utilize the integration-time saving constraint α_2s = α_2p.