Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Valence correlation consistent and augmented correlation consistent basis s ets have been determined for the third row, main group atoms gallium throug h krypton. The methodology, originally developed for the first row atoms, w as first applied to the selenium atom, resulting in the expected natural gr oupings of correlation functions (although higher angular momentum function s tend to be relatively more important for the third row atoms as they were for the second row atoms). After testing the generality of the conclusions for the gallium atom, the procedure was used to generate correlation consi stent basis sets for all of the atoms gallium through krypton. The correlat ion consistent basis sets for the third row main group atoms are as follows : cc-pVDZ: (14s11p6d)/[5s4p2d]; cc-pVTZ: (20s13p9d1f)/[6s5p3d1f]; cc-pVQZ: (21s16p12d2f1g)/[7s6p4d2f1g]; cc-pV5Z: (26s17p13d3f2g1h)/[8s7p5d3f 2g1h]. A ugmented sets were obtained by adding diffuse functions to the above sets ( one for each angular momentum present in the set), with the exponents of th e additional functions optimized in calculations on the atomic anions. Test calculations on the atoms as well as selected molecules with the new basis sets show good convergence to an apparent complete basis set limit. (C) 19 99 American Institute of Physics. [S0021-9606(99)30515-8].