Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for f-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.
- 1Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo, São Carlos, São Paulo13566-590, Brazil.
Abstract
This study presents the relativistic prolapse-free Gaussian basis sets of double- and triple-ζ quality (RPF-2Z and RPF-3Z, respectively) developed for f-block elements. Thus, RPF-2Z and RPF-3Z are achieved after the augmentation of small- and medium-size sets of primitive functions previously generated, respectively, by correlation/polarization (C/P) functions obtained by relying on the power of a polynomial version of the Generator-Coordinate Dirac-Fock method aiming a description of the valence space. These C/P functions are selected based on the results of multi-reference configuration interaction calculations and also considering consistency arguments when compared to the already proposed RPF-4Z set for the same elements. Versions of these new sets containing extra diffuse functions (aug-RPF-2Z and aug-RPF-3Z) are promptly defined as well. Calculations of fundamental molecular properties show that these new basis sets constitute reliable alternatives to well-known sets of similar quality. Finally, due to the absence of variational prolapse, the new sets must show advantages in investigations of properties that are more strongly affected by the distribution of the innermost electrons.
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BibTeX
@article{dias2026relativistic,
title = {{Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for f-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.}},
author = {Anne Kéllen de Nazaré Dos Reis Dias and Julielson Dos Santos Sousa and Eriosvaldo Florentino Gusmão and Roberto Luiz Andrade Haiduke},
journal = {Journal of chemical theory and computation},
year = {2026},
month = sep,
doi = {10.1021/acs.jctc.6c00601},
url = {https://europepmc.org/article/MED/42917471},
note = {CC BY},
}
RIS
TY - JOUR
TI - Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for f-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.
AU - Anne Kéllen de Nazaré Dos Reis Dias
AU - Julielson Dos Santos Sousa
AU - Eriosvaldo Florentino Gusmão
AU - Roberto Luiz Andrade Haiduke
PY - 2026
DA - 2026/09/01
JO - Journal of chemical theory and computation
DO - 10.1021/acs.jctc.6c00601
UR - https://europepmc.org/article/MED/42917471
AB - This study presents the relativistic prolapse-free Gaussian basis sets of double- and triple-ζ quality (RPF-2Z and RPF-3Z, respectively) developed for f-block elements. Thus, RPF-2Z and RPF-3Z are achieved after the augmentation of small- and medium-size sets of primitive functions previously generated, respectively, by correlation/polarization (C/P) functions obtained by relying on the power of a polynomial version of the Generator-Coordinate Dirac-Fock method aiming a description of the valence space. These C/P functions are selected based on the results of multi-reference configuration interaction calculations and also considering consistency arguments when compared to the already proposed RPF-4Z set for the same elements. Versions of these new sets containing extra diffuse functions (aug-RPF-2Z and aug-RPF-3Z) are promptly defined as well. Calculations of fundamental molecular properties show that these new basis sets constitute reliable alternatives to well-known sets of similar quality. Finally, due to the absence of variational prolapse, the new sets must show advantages in investigations of properties that are more strongly affected by the distribution of the innermost electrons.
SN - 1549-9618
SN - 1549-9626
ER -