Automatic Generation of Density-Fitting Auxiliary Basis Sets for All-Electron Dirac-Kohn-Sham Calculations.

ABSTRACT: In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham calculations. It is an important tool for the accurate description of relativistic effects, including spin-orbit coupling, in molecules containing heavy elements. The latter are very important in various fields, ranging from catalysis to quantum technologies. The automatic generation algorithm is based on an even-tempered scheme inspired by a previous work by P. Calaminici et al. J. Chem. Phys. 2007, 126, 044108, in which the auxiliary basis sets were generated for nonrelativistic DFT calculations within the GGA approximation. Here, the al

SUBMITTER: Antonini N 

PROVIDER: S-EPMC12319901 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature