Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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- David E. Woon
- Molecular Science Research Center, Pacific Northwest Laboratory, Box 999, Richland, Washington 99352
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- Thom H. Dunning
- Molecular Science Research Center, Pacific Northwest Laboratory, Box 999, Richland, Washington 99352
説明
<jats:p>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.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 98 (2), 1358-1371, 1993-01-15
AIP Publishing
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詳細情報 詳細情報について
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- CRID
- 1361981469532498176
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- DOI
- 10.1063/1.464303
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- ISSN
- 10897690
- 00219606
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- データソース種別
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- Crossref