The Role of the Basis Set: Assessing Density Functional Theory
A. Daniel Boese, Jan M. L. Martin, Nicholas C. Handy
Abstract
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalised gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability.
Create a lesson
Related papers
Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
Florian Matz, Paul G. Graf, Markus Penz et al.
Learning the information contained in the microstructure of data distributions
Lucrezia L. Baldo, Chiara Lionello, Edward D. Donkor et al.
Simulated Solvation Dynamics of a Photoexcited Organic Molecule and the Associated Time-Resolved X-ray Scattering Signal
Simon Petry, Magnús Kristinsson, Asmus O. Dohn et al.
Rovibrational cross sections for the CO2 0000, 0110, 0220 and Fermi resonance states 1000(1) and 1000(2) in collisions with He atoms
Jelena Bošković, Taha Selim, Ad van der Avoird et al.
Vertical ionization energies from inverse generalized Kohn-Sham calculations at fixed electron density
Vishal Subramanian, Bikash Kanungo, John P. Perdew et al.
Hierarchical universal open structure dataset for atomistic modeling
Sofiia Chorna, Cesare Malosso, Jonathan Schmidt et al.