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

Journal Article · Fri Jan 15 04:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464303· OSTI ID:6942130

Woon, D E; Dunning, Jr, T H ^[1]

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1. Molecular Science Research Center, Pacific Northwest Laboratory, Box 999, Richland, Washington 99352 (United States)

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. [bold 90], (1989)] is first applied to sulfur. The exponents for the polarization functions ([ital dfgh]) are systematically optimized for a correlated wave function (HF+1+2). The ([ital 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 [4[ital s]3[ital p]1[ital d]], triple zeta [5[ital s]4[ital p]2[ital d]1[ital f]], and quadruple zeta [6[ital s]5[ital p]3[ital d]2[ital f]1[ital g]] quality are defined. Each of these sets is then augmented with diffuse functions to better describe electron affinities and other molecular properties: [ital s] and [ital 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 [ital p] block.

• DOE Contract Number: FG06-89ER75522; AC06-76RL01830
• OSTI ID: 6942130
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:2; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALUMINIUM
ARGON
CHLORINE
CORRELATIONS
ELECTRON CORRELATION
ELEMENTS
FLUIDS
FUNCTIONS
GASES
GAUSS FUNCTION
HALOGENS
METALS
NONMETALS
PHOSPHORUS
RARE GASES
SEMIMETALS
SILICON
SULFUR
WAVE FUNCTIONS