Automatic Generation of Even-Tempered Auxiliary Basis Sets with Shared Exponents for Density Fitting.

ABSTRACT: A new algorithm for the automatic generation of auxiliary basis sets for the variational density fitting (DF) of two-electron Coulomb repulsion and Fock exchange energies is presented. It generates even-tempered primitive Hermite Gaussian auxiliary basis sets with shared exponents according to the underlying orbital basis set. To this end, the auxiliary basis sets, denoted GEN-X2, GEN-X3 and GEN-X4, span the product space of the primary orbital basis set for each element. The accuracy of the GEN-Xn (n = 2, 3 and 4) auxiliary basis sets was tested with the DZVP, 6-31G** and def2-TZVPP orbital basis sets for elements from H to Kr employing a large set of small molecules representing (nearly) each element in its common oxidation states. DF errors below 1 kcal/mol were reached fo

SUBMITTER: Diaz-Tinoco M 

PROVIDER: S-EPMC11912211 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature