dorsal/arxiv
View SchemaCorrelation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe
| Authors | Jan M. L. Martin, Andreas Sundermann |
|---|---|
| Categories | |
| ArXiv ID | physics/0011030 |
| URL | https://arxiv.org/abs/physics/0011030 |
| DOI | 10.1063/1.1337864 |
| Journal | Journal of Chemical Physics 114, 3408-3420 (2001) |
Abstract
We propose large-core correlation-consistent 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 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-RECP combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.
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"abstract": "We propose large-core correlation-consistent pseudopotential basis sets for\nthe heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and\ncc-pVQZ quality, and have been optimized for use with the large-core\n(valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials.\nValidation calculations on a variety of third-row and fourth-row diatomics\nsuggest them to be comparable in quality to the all-electron cc-pVTZ and\ncc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set\nin conjunction with a core polarization potential (CPP) yields excellent\nagreement with experiment for compounds of the later heavy p-block elements.\nFor accurate calculations on Ga (and, to a lesser extent, Ge) compounds,\nexplicit treatment of 13 valence electrons appears to be desirable, while it\nseems inevitable for In compounds. For Ga and Ge, we propose correlation\nconsistent basis sets extended for (3d) correlation. For accurate calculations\non organometallic complexes of interest to homogenous catalysis, we recommend a\ncombination of the standard cc-pVTZ basis set for first- and second-row\nelements, the presently derived SDB-cc-pVTZ basis set for heavier p-block\nelements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden\nbasis set-RECP combination supplemented by (2f1g) functions with exponents\ngiven in the Appendix to the present paper.",
"arxiv_id": "physics/0011030",
"authors": [
"Jan M. L. Martin",
"Andreas Sundermann"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1063/1.1337864",
"journal_ref": "Journal of Chemical Physics 114, 3408-3420 (2001)",
"title": "Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: the atoms Ga-Kr and In-Xe",
"url": "https://arxiv.org/abs/physics/0011030"
},
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