biostudies-literatureSousa JDSConselho Nacional de Desenvolvimento Cient?fico e Tecnol?gicoFunda??o de Amparo ? Pesquisa do Estado de S?o PauloCoordena??o de Aperfei?oamento de Pessoal de N?vel Superior9991-9998https://www.ebi.ac.uk/biostudies/studies/S-EPMC11603607biostudies-literatureUnknown20(22)This study presents two new relativistic Gaussian basis sets without variational prolapse of double- and triple-ζ quality, RPF-2Z and RPF-3Z, along with augmented versions including additional diffuse functions, aug-RPF-2Z and aug-RPF-3Z, which are available for all <i>s</i> and <i>p</i> block elements from Hydrogen to Oganesson. The exponents of the Correlation/Polarization (C/P) functions are obtained from a polynomial version of the generator coordinate Dirac-Fock method (p-GCDF). The choice of C/P functions was guided by multireference configuration interaction calculations with single and double excitations (MR-CISD) based on a valence active space. Finally, calculations of fundamental properties done for atomic and molecular systems (bond lengths, vibrational frequencies, dipole momeJournal of chemical theory and computationRelativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for &lt;i&gt;s&lt;/i&gt;- and &lt;i&gt;p&lt;/i&gt;-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.PMC1160360788887.653823/2021-002018/168778-12022/05138-0306763/2021-488887.658222/2021-00Gusmao EFHaiduke RLADias AKNDRSousa JDSfalseRelativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for &lt;i&gt;s&lt;/i&gt;- and &lt;i&gt;p&lt;/i&gt;-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.This study presents two new relativistic Gaussian basis sets without variational prolapse of double- and triple-ζ quality, RPF-2Z and RPF-3Z, along with augmented versions including additional diffuse functions, aug-RPF-2Z and aug-RPF-3Z, which are available for all <i>s</i> and <i>p</i> block elements from Hydrogen to Oganesson. The exponents of the Correlation/Polarization (C/P) functions are obtained from a polynomial version of the generator coordinate Dirac-Fock method (p-GCDF). The choice of C/P functions was guided by multireference configuration interaction calculations with single and double excitations (MR-CISD) based on a valence active space. Finally, calculations of fundamental properties done for atomic and molecular systems (bond lengths, vibrational frequencies, dipole mome2024-01-01T00:00:00Z2024 Nov2025-04-22T20:40:48.867Z2025-04-06T03:14:07.713ZS-EPMC116036073954093010.1021/acs.jctc.4c01211