Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Journal of Chemical Physics - Tập 98 Số 2 - Trang 1358-1371 - 1993
David E. Woon1, Thom H. Dunning1
1Molecular Science Research Center, Pacific Northwest Laboratory, Box 999, Richland, Washington 99352

Tóm tắt

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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Tài liệu tham khảo

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 98 Số 2

1358-1371

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