Valence correlation consistent and augmented correlation consistent basis sets have been determined for the third row, main group atoms gallium through krypton. The methodology, originally developed for the first row atoms, was first applied to the selenium atom, resulting in the expected natural groupings of correlation functions (although higher angular momentum functions 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 consistent basis sets for all of the atoms gallium through krypton. The correlation 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)/[8s7p5d3f2g1h]. Augmented sets were obtained by adding diffuse functions to the above sets (one for each angular momentum present in the set), with the exponents of the 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.
|Original language||English (US)|
|Number of pages||10|
|Journal||Journal of Chemical Physics|
|State||Published - Apr 22 1999|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry