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BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations
Abstract
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 and unpublished pob‐DZVP basis sets, denoted as pob‐TZVP‐rev2 and pob‐DZVP‐rev2, have been derived for the elements HBr.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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Cited by
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Banks, P. A., Burgess, L., & Ruggiero, M. T. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d1cp02496e · Cited by 41
Metadata
- Authors
- Vilela Oliveira, D., Laun, J., Peintinger, M. F., & Bredow, T.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2019-07
- Volume
- 40
- Issue
- 27
- Pages
- 2364-2376
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2955682990
- Cited by
- 534
- References
- 0
- FWCI
- 17.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations. https://app.cochat.ai/papers/10.1002/jcc.26013
- The paper
- Vilela Oliveira, D., Laun, J., Peintinger, M. F., & Bredow, T. (2019). BSSE‐correction scheme for consistent gaussian basis sets of double‐ and triple‐zeta valence with polarization quality for solid‐state calculations. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.26013
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