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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 and unpublished pob‐DZVP basis sets, denoted as pob‐TZVP‐rev2… Click to show full abstract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 and unpublished pob‐DZVP basis sets, denoted as pob‐TZVP‐rev2 and pob‐DZVP‐rev2, have been derived for the elements HBr.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.
Journal Title: Journal of Computational Chemistry
Year Published: 2019
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