GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .3. THE ATOMS ALUMINUM THROUGH ARGON

被引:9228
作者
WOON, DE
DUNNING, TH
机构
[1] Molecular Science Research Center, Pacific Northwest Laboratory, Box 999, Richland
关键词
D O I
10.1063/1.464303
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, Jr., J. Chem. Phys. 90, (1989)] is first applied to sulfur. The exponents for the polarization functions (dfgh) are systematically optimized for a correlated wave function (HF + 1 + 2). The (sp) correlation functions are taken from the appropriate HF primitive sets; it is shown that these functions differ little from the optimum functions. Basis sets of double zeta [4s3p1d], triple zeta [5s4p2d1f], and quadruple zeta [6s5p3d2f1g] quality are defined. Each of these sets is then augmented with diffuse functions to better describe electron affinities and other molecular properties: s and p functions were obtained by optimization for the anion HF energy, while an additional polarization function for each symmetry present in the standard set was optimized for the anion HF + 1 + 2 energy. The results for sulfur are then used to assist in determining double zeta, triple zeta, and quadruple zeta basis sets for the remainder of the second row of the p block.
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页码:1358 / 1371
页数:14
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