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The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The QUEST database provides theoretical best estimates (TBEs) for more than 600 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, charge transfer, and double excitations) for molecules ranging from diatomics to bicyclic molecules (see below).
This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc. This set is also chemically diverse, with organic and inorganic systems, open- and closed-shell compounds, acyclic and cyclic systems, pure hydrocarbons and various heteroatomic structures, etc.
The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases.
The QUEST dataset of vertical excitations is composed by 5 subsets: The QUEST dataset of vertical excitations is composed by 7 subsets:
{{< figure src="/img/subsets.png" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} {{< figure src="/img/subsets.png" title="Composition of each of the seven subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}}
{{< figure src="/img/molecules.png" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}} {{< figure src="/img/molecules.png" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}}