English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In this paper, the performance of more than 40 popular or recently developeddensity functionals is assessed for the calculation of 463 vertical excitationenergies against the large and accurate QuestDB benchmark set. For thispurpose, the Tamm-Dancoff approximation offers a good balance betweenperformance and accuracy. The functionals $\omega$B97X-D and BMK are found tooffer the best performance overall with a Root-Mean Square Error (RMSE) of 0.28eV, better than the computationally more demanding CIS(D) wavefunction methodwith a RMSE of 0.36 eV. The results also suggest that Jacob's ladder stillholds for TDDFT excitation energies, though hybrid meta-GGAs are not generallybetter than hybrid GGAs. Effects of basis set convergence, gauge invariancecorrection to meta-GGAs, and nonlocal correlation (VV10) are also studied, andpractical basis set recommendations are provided.

journal of chemical theory and computation

Revisiting the performance of time-dependent density functional theory  for electronic excitations: Assessment of 43 popular and recently developed  functionals from rungs one to four