Assessment of the performance of DFT functionals in the fulfillment of off-diagonal hypervirial relationships

文献情報

出版日 2021-06-21

DOI 10.1039/D1CP01298C

インパクトファクター 3.676

著者

Francesco F. Summa, Guglielmo Monaco, Paolo Lazzeretti, Riccardo Zanasi

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要旨

Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way to test electronic excited-state transition energies and moments, which does not need any external reference. A number of fundamental relationships 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 for this purpose, adopting a large basis set to ensure high quality results. A partial agreement with previous benchmarks is observed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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