11 мар. 2023 г. · The Karlsruhe def2 basis sets were optimized with DFT in mind; the Pople basis sets predate widespread use of DFT.

A basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density- ... Correlation-consistent basis sets · Karlsruhe basis sets

1 дек. 2010 г. · The Karlsruhe basis sets are very appealing because they constitute balanced and economical basis sets of graded quality from partially ...

The Karlsruhe basis sets are very appealing because they constitute balanced and economical basis sets of graded quality from partially polarized double zeta to ...

We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions.

16 мая 2020 г. · Turbomole is designed for basis sets employing segmented contractions (like the Karlsruhe sets are), whereas the Dunning sets are generally contracted.

9 The Karlsruhe “def2” ECP at a Glance. (July 14, 2022). For elements Rb–Rn, all the Karlsruhe “def2” basis sets are paired with a common set of ECPs.

22 окт. 2024 г. · The extension consists of adding a minimal set of diffuse functions to a subset of the elements. This yields basis sets labeled minimally augmented or with “ma ...

Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.

For elements Rb–Rn (not including the lanthanides), all the Karlsruhe “def2" basis sets are paired with a common set of ECPs.