BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 27 vom: 15. Okt., Seite 2364-2376 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article CRYSTAL basis sets pob-DZVP-rev2 pob-TZVP-rev2 solid-state |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Revised versions of our published pob-TZVP [Peintinger, M. F.; Oliveira, D. V. and Bredow, T., J. Comput. Chem., 2013, 34 (6), 451-459.] and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements HBr. It was observed that the pob basis sets suffer from the basis set superposition error (BSSE). In order to reduce this effect, we took into account the counterpoise energy of hydride dimers as an additional parameter in the basis set optimization. The overall performance, portability, and SCF stability of the resulting rev2 basis sets are significantly improved compared to the original pob basis sets. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 08.01.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26013 |