Compact contracted basis sets for third-row atoms: Ga-Kr

Journal Article · Mon Jan 01 04:00:00 EST 1990 · Journal of Computational Chemistry; (United States)

DOI:https://doi.org/10.1002/jcc.540111013· OSTI ID:7039026

Binning, Jr, R C ^[1]; Curtiss, L A ^[2]

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1. Univ. of Puerto Rico, Rio Piedras (Puerto Rico)
2. Argonne National Lab., IL (United States)

The (14s11p5d) primitives basis set of Dunning for the third-row main group atoms Ga-Kr has been contracted (6s4p1d). The core functions have been relatively highly contracted while those which represent the valence region have been left uncontracted to maintain flexibility. Calculations with the (6s4p1d) contraction are reported for a variety of molecules involving third-row atoms. This basis set is found to satisfactorily reproduce experimental properties such as geometric configurations, dipole moments, and vibrational frequencies for a range of molecules. Comparisons are made with the performance of the uncontracted basis set. Polarization functions for the contracted basis set are reported and performance of the basis set with and without polarization functions is examined. A relaxation of the (6s4p1d) contraction to (9s6p2d) for higher level energy calculations is also presented.

• OSTI ID: 7039026
• Journal Information: Journal of Computational Chemistry; (United States), Journal Name: Journal of Computational Chemistry; (United States) Vol. 11:10; ISSN JCCHD; ISSN 0192-8651
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ARSENIC
BROMINE
COMPARATIVE EVALUATIONS
DATA
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EVALUATION
EXCITED STATES
EXPERIMENTAL DATA
FLUIDS
GALLIUM
GASES
GERMANIUM
HALOGENS
INFORMATION
KRYPTON
MATHEMATICAL MODELS
MECHANICS
METALS
NONMETALS
NUMERICAL DATA
QUANTUM MECHANICS
RARE GASES
SELENIUM
SEMIMETALS
THEORETICAL DATA
VALENCE
VIBRATIONAL STATES