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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We describe our efforts of the past few years to create a large set of morethan 500 highly-accurate vertical excitation energies of various natures ($\pi\to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet,triplet, etc) in small- and medium-sized molecules. These values have beenobtained using an incremental strategy which consists in combining high-ordercoupled cluster and selected configuration interaction calculations usingincreasingly large diffuse basis sets in order to reach high accuracy. One ofthe key aspect of the so-called QUEST database of vertical excitations is thatit does not rely on any experimental values, avoiding potential biasesinherently linked to experiments and facilitating theoretical crosscomparisons. Following this composite protocol, we have been able to producetheoretical best estimate (TBEs) with the aug-cc-pVTZ basis set for each ofthese transitions, as well as basis set corrected TBEs (i.e., near the completebasis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed tobenchmark a large number of (lower-order) wave function methods such as CIS(D),ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, andothers (including spin-scaled variants). In order to gather the huge amount ofdata produced during the QUEST project, we have created a website[https://lcpq.github.io/QUESTDB_website] where one can easily test and comparethe accuracy of a given method with respect to various variables such as themolecule size or its family, the nature of the excited states, the type ofbasis set, etc. We hope that the present review will provide a useful summaryof our effort so far and foster new developments around excited-state methods.

QUESTDB : A database of highly accurate excitation energies for the electronic structure community