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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Pursuing our efforts to define highly-accurate estimates of the relativeenergies of excited states in organic molecules, we investigate, withcoupled-cluster methods including iterative triples (CC3 and CCSDT), thevertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole,benzothiadiazole, diketopyrrolopyrrole, fuofuran, phthalazine, pyrrolopyrrole,quinoxaline, tetrathiafulvalene, and thienothiophene). In total, we provide\emph{aug}-cc-pVTZ reference vertical excitation energies for 91 excited statesof these relatively large systems. We use these reference values to benchmarkvarious wave function methods, i.e., CIS(D), EOM-MP2, CC2, CCSD, STEOM-CCSD,CCSD(T)(a)*, CCSDR(3), CCSDT-3, ADC(2), ADC(2.5), ADC(3), as well as somespin-scaled variants of both CC2 and ADC(2). These results are compared tothose obtained previously on smaller molecules. It turns out that while theaccuracy of some methods is almost unaffected by system size, e.g., CIS(D) andCC3, the performance of others can significantly deteriorate as the systemsgrow, e.g., EOM-MP2 and CCSD, whereas others, e.g., ADC(2) and CC2, become moreaccurate for larger derivatives.

A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Bicyclic Systems