BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence quality of the lanthanides La‐Lu for solid‐state calculations

Consistent basis sets of triple‐zeta valence quality for the elements La‐Lu were derived for periodic quantum‐chemical solid‐state calculations. They are an extension of the pob‐TZVP‐rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27), 2364–2376], [J. Laun and T. Bredow, J. Comput. Chem....

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 44; no. 15; pp. 1418 - 1425
Main Authors:	Seidler, Leopold Maximilian, Laun, Joachim, Bredow, Thomas
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 05-06-2023 Wiley Subscription Services, Inc
Subjects:	basis sets CRYSTAL Lanthanides Lattice parameters Mathematical analysis pob‐TZVP‐rev2 solid‐state calculations CRYSTAL pob-TZVP-rev2 basis sets solid-state calculations lanthanides
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Summary:	Consistent basis sets of triple‐zeta valence quality for the elements La‐Lu were derived for periodic quantum‐chemical solid‐state calculations. They are an extension of the pob‐TZVP‐rev2 [D. Vilela Oliveira, et al., J. Comput. Chem. 2019, 40(27), 2364–2376], [J. Laun and T. Bredow, J. Comput. Chem. 2021, 42(15), 1064–1072], [J. Laun and T. Bredow, J. Comput. Chem. 2022, 43(12), 839–846] basis sets and are based on the fully relativistic effective core potentials 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 in crystalline systems. The contraction scheme, orbital exponents, and contraction coefficients were optimized in order to ensure robust and stable self‐consistent‐field 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‐TZV‐rev2 than with standard basis sets available from the CRYSTAL basis set database. After augmentation with single diffuse s‐ and p‐functions, reference plane‐wave band structures of metals can be accurately reproduced.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.27097