Error-consistent basis sets for large-core ECPs for elements La–Lu
Abstract
, 117-127, for the smaller basis sets they were appropriately reduced. The conformity with the def2-series in regards to error-consistency was assessed for a set of 120 molecules by comparing distances, bond angles, vibration frequencies and exchange reaction energies in regards to the basis set limit and also to all-electron scalar relativistic calculations.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Atomic and Molecular Physics
Advanced Physical and Chemical Molecular Interactions
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 8
- Pages
- 5131–5137
- Publication date
- 1 January 2026
- Language
- EN