mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
70 lines
2.9 KiB
Markdown
70 lines
2.9 KiB
Markdown
# QUEST Website
|
|
|
|
This repository contains the QUEST database, and a web application to
|
|
plot statistical indicators. The web app 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 [static/data](static/data) directory.
|
|
|
|
## Requirements
|
|
|
|
- [Hugo >= 0.48](https://gohugo.io/getting-started/installing/#quick-install)
|
|
|
|
## Quick start
|
|
|
|
To clone this website and use it locally, run the following commands.
|
|
|
|
```bash
|
|
git clone --recurse-submodules https://github.com/LCPQ/QUESTDB_website/
|
|
cd QUESTDB_website
|
|
make serve
|
|
```
|
|
|
|
Now you can use your browser to navigate to the website using the URL
|
|
given by Hugo in your terminal (http://localhost:1313/QUESTDB_website/)
|
|
|
|
## The QUEST database
|
|
|
|
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 ($\pi \to \pi^{*}$, $n \to \pi^{*}$, 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.
|
|
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 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.
|
|
|
|
|
|
## Bug reports
|
|
|
|
Please report problems/bugs on the [GitHub issue tracker](https://github.com/LCPQ/QUESTDB_website/issues).
|
|
|
|
## Licenses
|
|
|
|
This QUESTDB database is made available under the Open Database License:
|
|
http://opendatacommons.org/licenses/odbl/1.0/. Any rights in individual
|
|
contents of the database are licensed under the Database Contents License:
|
|
http://opendatacommons.org/licenses/dbcl/1.0/
|
|
|
|
The web application is made available under the BSD 3-clause license.
|
|
|
|
----------
|
|
<img src="./static/img/ERC.jpg" width="200">
|
|
This project has received funding from the [European Research Council (ERC)](https://erc.europa.eu)
|
|
under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481).
|
|
|
|
|