Assessment of the Performance of DFT Functionals Using Off-Diagonal Hypervirial Relationships
Chemical Physics
2021-02-16 v1
Abstract
Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way for testing electronic excited-state transition energies and moments, which does not need any external reference. A number of fundamental relations were recast into absolute deviations from zero, which have been used to assess the performance of some popular DFT functionals. Extended TD-DFT calculations have been carried out for a pool of molecules chosen to the purpose, adopting a large basis set to ensure high quality results. A general agreement with previous benchmarks is observed.
Keywords
Cite
@article{arxiv.2102.07603,
title = {Assessment of the Performance of DFT Functionals Using Off-Diagonal Hypervirial Relationships},
author = {Francesco Ferdinando Summa and Guglielmo Monaco and Riccardo Zanasi and Paolo Lazzeretti},
journal= {arXiv preprint arXiv:2102.07603},
year = {2021}
}