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## Introduction ## Introduction
The QUEST website has been designed to gather and analyze the highly-accurate vertical excitation energies produced by the [QUEST project](https://doi.org/10.1021/acs.jpclett.0c00014). The QUEST website has been designed to gather and analyze the highly-accurate vertical excitation energies produced by the [QUEST project](https://doi.org/10.1021/acs.jpclett.0c00014).
The QUEST database contains more than 470 accurate vertical excitation energies of various natures ($\pi \to \pis$, $n \to \pis$, double excitation, Rydberg, singlet, doublet, triplet, etc) for small- and medium-sized molecules. The QUEST database contains more than 470 accurate vertical excitation energies of various natures ($\pi \to \pi^{*}$, $n \to \pi^{*}$, double excitation, Rydberg, singlet, doublet, triplet, etc) for small- and medium-sized molecules.
These values have been obtained using a combination of high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets. These values have been obtained using a combination of high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets.
One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons.
Following this composite protocol, we have been able to produce theoretical best estimate (TBEs) with the aug-cc-pVTZ basis set, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for each of these transitions. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for each of these transitions.
Thanks to the present website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc. Thanks to the present website, one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, etc.
## Quick start ## Quick start
@ -19,13 +19,13 @@ cd QUESTDB_website
hugo serve hugo serve
``` ```
Now you car use your favorite browser to navigate to the website using the URL showed by Hugo in your terminal (normally <localhost:1313>) Now you can use your favorite browser to navigate to the website using the URL showed by Hugo in your terminal (normally http://localhost:1313)
## Repository content ## Repository content
### The website ### The website
The main part of this repository is the website. It is build using the [hugo](https://gohugo.io/) static website generator with the [beautifulhugo](https://themes.gohugo.io/beautifulhugo/) theme. The main part of this repository is the website. It is built using the [hugo](https://gohugo.io/) static website generator with the [beautifulhugo](https://themes.gohugo.io/beautifulhugo/) theme.
All the data are stored in the [data](static/data) directory. All the data are stored in the [data](static/data) directory.
@ -44,5 +44,5 @@ So you can remove a data file to regenerate it from a LaTeX input file with `dat
### ADC25generator ### ADC25generator
The `ADC25generator` is used to build `ADC(2.5)` data files from `ADC(2)` and `ADC(3)` data files The `ADC25generator` is used to build `ADC(2.5)` data files from `ADC(2)` and `ADC(3)` data files.