diff --git a/config.toml b/config.toml index 09fa4a39..99d437e6 100644 --- a/config.toml +++ b/config.toml @@ -1,7 +1,7 @@ baseURL = "localhost:8080" languageCode = "en-us" DateForm = "12-30-2006" -title = "QUEST" +title = "QUEST: a database of highly-accurate excitation energies" DefaultContentLanguage = "en" theme = "beautifulhugo" [Params] @@ -9,7 +9,7 @@ theme = "beautifulhugo" subtitle = "QUantum Excited STates database" [[Params.bigimg]] src = "data/publis/10/1021/acs/jctc/8b00406/picture.jpeg" - desc = "A mountaineering analogy of the QUEST project" + desc = "A mountaineering strategy to excited states" [markup] [markup.goldmark] [markup.goldmark.renderer] @@ -109,4 +109,34 @@ theme = "beautifulhugo" name = "Gaussian" url = "https://gaussian.com" weight = 8 - \ No newline at end of file + +[[menu.main]] + parent="external" + name = "Q-Chem" + url = "https://q-chem.com" + weight = 9 + +[[menu.main]] + parent="external" + name = "Psi4" + url = "http://www.psicode.org" + weight = 10 + +[[menu.main]] + parent="external" + name = "Turbomole" + url = "https://www.turbomole.org" + weight = 11 + +[[menu.main]] + parent="external" + name = "CFOUR" + url = "http://www.cfour.de" + weight = 12 + +[[menu.main]] + parent="external" + name = "Molpro" + url = "https://www.molpro.net" + weight = 13 + diff --git a/content/_index.md b/content/_index.md index df07a15f..66e62cfb 100644 --- a/content/_index.md +++ b/content/_index.md @@ -4,12 +4,18 @@ date: 2019-08-29 09:00 draft: false --- -The QUEST project purpose to provide reference excitation energies in order to compare the precision of quantum chemistry methods by statistical calculations. This website is an integral part of this project and makes it possible to dynamically do statistical calculations to determine the best methods for a series of molecules. you can find references for the datasets in the [publication section](publications) +## The QUEST database of excitation energies +The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. +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. -The statistics are showing as data table and as a graph (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)) +This website is an integral part of this project and makes it possible to dynamically 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, and many others. See the [DATASET section](dataset). + +The corresponding literature references associated with the QUEST dataset can be found in the [PUBLICATIONS section](publications). + +The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)). ## Example of charts -{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 set in the aug‑cc‑pVTZ basis for all single excitations" >}} +{{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}} diff --git a/content/dataset.html b/content/dataset.html index be5617f6..45a93c1c 100644 --- a/content/dataset.html +++ b/content/dataset.html @@ -632,58 +632,60 @@ draft: false
- On this page you can compare multiple dataset and have some statistics to evaluate method accuracy (All fields marked - with a red asterisk (*) are mandatory). + This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method. + All fields marked with an asterisk (*) are mandatory).
-Now you can see the list of selected data and some statistics about these data
+List of selected data and their corresponding statistical analysis