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Cited by 9,493

The DOI matches its Crossref record.

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

Woon, David E., Dunning, Thom H.·1993·The Journal of Chemical Physics
DOI 10.1063/1.464303
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Abstract

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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Metadata

Authors
Woon, D. E., & Dunning, T. H.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1993-01-15
Volume
98
Issue
2
Pages
1358-1371
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.464303
OpenAlex
W4240035468
Cited by
9,493
References
0
FWCI
39.27
Type
journal article
Language
en
Open access
closed

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