Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe

By Jan M. L. Martin, A. Sundermann. 2000

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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 o...

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Nuclear and High Energy Physics

View Paper: https://www.semanticscholar.org/paper/0655f4c511988c049ef25c2ad82b39f2f0104752

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Citations in the corpus

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics (2012, methodology): “y using the Douglas-KrollHess (DKH) second-order scalar relativistic Hamiltonian [142, 143, 144], while they are included in the calculations of FeC with the SDD relativistic effective core potential [140]. • Electronic affinities (EA13/03): The electronic affinities (EA) database [62,63,95,96] cont”