BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations.
CRYSTAL
basis sets
pob-DZVP-rev2
pob-TZVP-rev2
solid-state
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 Oct 2019
15 Oct 2019
Historique:
received:
15
02
2019
revised:
14
05
2019
accepted:
03
06
2019
pubmed:
2
7
2019
medline:
2
7
2019
entrez:
2
7
2019
Statut:
ppublish
Résumé
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 and unpublished pob-DZVP basis sets, denoted as pob-TZVP-rev2 and pob-DZVP-rev2, have been derived for the elements HBr.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.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2364-2376Informations de copyright
© 2019 Wiley Periodicals, Inc.
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