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arXiv · 2102.07603

Assessment of the Performance of DFT Functionals Using Off-Diagonal Hypervirial Relationships

Francesco Ferdinando Summa·Guglielmo Monaco·Riccardo Zanasi·Paolo Lazzeretti
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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.

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Francesco Ferdinando Summa, Guglielmo Monaco, Riccardo Zanasi, Paolo Lazzeretti. 2021-02-15. Assessment of the Performance of DFT Functionals Using Off-Diagonal Hypervirial Relationships. https://arxiv.org/abs/2102.07603

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