BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations.
6th period
CRYSTAL
basis sets
pob-TZVP-rev2
solid-state calculations
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:
05 Jun 2021
05 Jun 2021
Historique:
revised:
08
03
2021
received:
12
01
2021
accepted:
10
03
2021
pubmed:
2
4
2021
medline:
2
4
2021
entrez:
1
4
2021
Statut:
ppublish
Résumé
Consistent basis sets of triple-zeta valence with polarization quality for the elements Cs-Po were derived for periodic quantum-chemical solid-state calculations. They are an extension of the pob-TZVP-rev2 [Vilela Oliveira, D.; Laun, J.; Peintinger, M. F. and Bredow, T., J. Comput. Chem., 2019, 40 (27), 2364-2376] basis sets and are based on the fully relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-TZVP valence basis of the Ahlrichs group. The basis sets are constructed to minimize the basis set superposition error (BSSE) in crystalline systems. The contraction scheme, the orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self-consistent-field (SCF) convergence for a set of compounds and metals. For the applied PW1PW hybrid functional, the average deviations of the calculated lattice constants from experimental references are smaller with pob-TZVP-rev2 than with standard basis sets available from the CRYSTAL basis set database.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1064-1072Subventions
Organisme : Projekt DEAL
Organisme : BMBF (Bundesministerium für Bildung und Forschung)
ID : 03EK3052C
Informations de copyright
© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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