From d8e8c2a2b36840bf02b6bda25089f2d9a4e215cc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 12 Jun 2020 12:13:33 +0200 Subject: [PATCH] Rewrite home --- content/_index.md | 22 ++++------------------ layouts/shortcodes/E00.html | 1 - layouts/shortcodes/Eadia.html | 1 - static/img/samplelot.png | Bin 0 -> 67529 bytes 4 files changed, 4 insertions(+), 20 deletions(-) delete mode 100644 layouts/shortcodes/E00.html delete mode 100644 layouts/shortcodes/Eadia.html create mode 100644 static/img/samplelot.png diff --git a/content/_index.md b/content/_index.md index af13a897..e35bd043 100644 --- a/content/_index.md +++ b/content/_index.md @@ -4,26 +4,12 @@ date: 2019-08-29 09:00 draft: false --- -Welcome to this website. -On this website you can watch reference data for excitations the base data are +The QUEST project aims 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) -## Data present on datafiles +The statistics are showed as data table and as graph (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)) -- Absorptions \\(E_\text{abs}\\). -- fluorescence \\(\Delta E_\text{fluo}\\). -- ZPE delta \\(\Delta E_\text{ZPE}\\). +## 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" >}} -## Calculated data -{{% Eadia %}} -{{% E00 %}} -
-
- Representation of transition energies and energy differences -
- -

Figure 1

-

Representation of transition energies and energy differences

-
-
diff --git a/layouts/shortcodes/E00.html b/layouts/shortcodes/E00.html deleted file mode 100644 index a0ad4489..00000000 --- a/layouts/shortcodes/E00.html +++ /dev/null @@ -1 +0,0 @@ -
$$ E_\text{0-0} \simeq E_\text{adia}-\Delta E_\text{ZPE} $$
\ No newline at end of file diff --git a/layouts/shortcodes/Eadia.html b/layouts/shortcodes/Eadia.html deleted file mode 100644 index 317e8321..00000000 --- a/layouts/shortcodes/Eadia.html +++ /dev/null @@ -1 +0,0 @@ -
$$ E_\text{adia} \simeq \frac{E_\text{abs}+E_\text{fluo}}{2}\ $$
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