mirror of
https://github.com/LCPQ/QUESTDB_website.git
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70 lines
2.9 KiB
Markdown
70 lines
2.9 KiB
Markdown
# QUEST Website
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This repository contains the QUEST database, and a web application to
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plot statistical indicators. The web app is built using the
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[hugo](https://gohugo.io/) static website generator with the
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[beautifulhugo](https://themes.gohugo.io/beautifulhugo/) theme.
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All the data are stored in the [static/data](static/data) directory.
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## Requirements
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- [Hugo >= 0.48](https://gohugo.io/getting-started/installing/#quick-install)
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## Quick start
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To clone this website and use it locally, run the following commands.
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```bash
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git clone --recurse-submodules https://github.com/LCPQ/QUESTDB_website/
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cd QUESTDB_website
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make serve
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```
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Now you can use your browser to navigate to the website using the URL
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given by Hugo in your terminal (http://localhost:1313/QUESTDB_website/)
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## The QUEST database
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The QUEST website has been designed to gather and analyze the
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highly-accurate vertical excitation energies produced by the [QUEST
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project](https://doi.org/10.1021/acs.jpclett.0c00014). The QUEST
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database contains more than 470 accurate vertical excitation energies
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of various natures ($\pi \to \pi^{*}$, $n \to \pi^{*}$, double
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excitation, Rydberg, singlet, doublet, triplet, etc) for small- and
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medium-sized molecules. These values have been obtained using a
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combination of high-order coupled cluster and selected configuration
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interaction calculations using increasingly large diffuse basis sets.
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One of the key aspect of the QUEST dataset is that it does not rely on
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any experimental values, avoiding potential biases inherently linked
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to experiments and facilitating in the process theoretical cross
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comparisons. Following this composite protocol, we have been able to
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produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis
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set, as well as basis set corrected TBEs (i.e., near the complete
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basis set limit) for each of these transitions. Thanks to the present
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website, one can easily test and compare the accuracy of a given
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method with respect to various variables such as the molecule size or
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its family, the nature of the excited states, the size of the basis
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set, etc.
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## Bug reports
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Please report problems/bugs on the [GitHub issue tracker](https://github.com/LCPQ/QUESTDB_website/issues).
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## Licenses
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This QUESTDB database is made available under the Open Database License:
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http://opendatacommons.org/licenses/odbl/1.0/. Any rights in individual
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contents of the database are licensed under the Database Contents License:
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http://opendatacommons.org/licenses/dbcl/1.0/
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The web application is made available under the BSD 3-clause license.
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----------
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<img src="./static/img/ERC.jpg" width="200">
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This project has received funding from the [European Research Council (ERC)](https://erc.europa.eu)
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under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481).
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