Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5343
Title: Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe
Authors: MARTIN, Jan
Sundermann, A.
Issue Date: 2001
Publisher: AMER INST PHYSICS
Source: Journal of chemical physics, 114(8). p. 3408-3420
Abstract: We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper. (C) 2001 American Institute of Physics.
Keywords: MOLECULAR WAVE-FUNCTIONS; GAUSSIAN-BASIS SETS; ANO BASIS-SETS; ADJUSTED ABINITIO PSEUDOPOTENTIALS; TRANSITION-METAL ATOMS; ORBITAL BASIS-SETS; ROW ATOMS; SPECTROSCOPIC CONSTANTS; ELECTRON-AFFINITIES; QUANTUM-CHEMISTRY
Document URI: http://hdl.handle.net/1942/5343
ISSN: 0021-9606
e-ISSN: 1089-7690
ISI #: 000166983800008
Category: A1
Type: Journal Contribution
Appears in Collections:Research publications

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