Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for <i>s</i>- and <i>p</i>-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.

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 s and p 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

SUBMITTER: Sousa JDS 

PROVIDER: S-EPMC11603607 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature