{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Sousa JDS"],"funding":["Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico","Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo","Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior"],"pagination":["9991-9998"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11603607"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["20(22)"],"pubmed_abstract":["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 mome"],"journal":["Journal of chemical theory and computation"],"pubmed_title":["Relativistic 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."],"pmcid":["PMC11603607"],"funding_grant_id":["88887.653823/2021-00","2018/168778-1","2022/05138-0","306763/2021-4","88887.658222/2021-00"],"pubmed_authors":["Gusmao EF","Haiduke RLA","Dias AKNDR","Sousa JDS"],"additional_accession":[]},"is_claimable":false,"name":"Relativistic 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.","description":"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 mome","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Nov","modification":"2025-04-22T20:40:48.867Z","creation":"2025-04-06T03:14:07.713Z"},"accession":"S-EPMC11603607","cross_references":{"pubmed":["39540930"],"doi":["10.1021/acs.jctc.4c01211"]}}