Stepwise basis set selection
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 39(2018), 26 vom: 05. Okt., Seite 2153-2162 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article basis set extrapolation basis set selection computational cost computational scaling stepwise selection |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. The computational cost of quantum chemical methods grows rapidly with increasing level of theory and basis set size. At increasing costs, higher accuracies can be reached, forcing a compromise between cost and accuracy for most molecular systems. Heats of reaction, however, are mostly determined by a subset of atoms that experience significant bonding and/or electronic changes. To exploit this fact, the Stepwise Basis Builder (SBB) algorithm selectively adds basis functions to reactive atoms and maintains small basis sets on spectator atoms. This article introduces the SBB algorithm and how it chooses a basis for each atom, predicts calculation errors, and uses these predicted errors to reach target levels of accuracy. Benchmarks show SBB heats of reaction and activation barriers converge to values consistent with higher-quality calculations using a greatly reduced number of basis functions. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 09.09.2019 Date Revised 09.09.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25363 |