--- layout: default title: Home nav_order: 1 description: "CREST is an IO-based scheduler for semiempirical quantum mechanical calculations at the GFN<i>n</i>-xTB level." permalink: / --- # CREST Docs Welcome to the documentation site of {% include tooltip.html tool="CREST" tip=site.data.glossary.crest %}. {% include image.html file="crest.png" alt="CREST" max-width=250 %} ## Introduction CREST was developed as a utility and driver program for the semiempirical quantum chemistry package [`xtb`{{ site.data.icons.github }}](https://github.com/grimme-lab/xtb). The programs name originated as an abbreviation for *Conformer–Rotamer Ensemble Sampling Tool* as it was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB. Since then several functionalities have been added to the code. In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or solvation. Generally, CREST functions as an IO-based scheduler for the `xtb` program and as tool for analyzing structure ensembles. {: .text-justify } This documentation aims to provide a practical [installation guide](./page/installation) and a series of [example applications](./page/examples). Quick links to different sections of the documentation can be found below. {: .text-justify } ## Quick Links <div class="row"> <div class="col-md-3 col-sm-6 d-flex"> <div class="card text-center"> {% include image.html file="quicklink_install.png" alt="Installation" %} <div class="card-body text-center"> <h4>Installation</h4> <p>View information on how to install CREST.</p> <a href="{{site.baseurl}}/page/installation" class="stretched-link"></a> </div> </div> </div> <div class="col-md-3 col-sm-6 d-flex"> <div class="card text-center"> {% include image.html file="quicklink_cloud.png" alt="Examples" %} <div class="card-body text-center"> <h4>Examples</h4> <p>View the example applications for CREST.</p> <a href="{{site.baseurl}}/page/examples" class="stretched-link"></a> </div> </div> </div> <div class="col-md-3 col-sm-6 d-flex"> <div class="card text-center"> {% include image.html file="quicklink_documentation.png" alt="Documentation" %} <h4>Documentation</h4> <p>View the keyword documentation.</p> <a href="{{site.baseurl}}/page/documentation" class="stretched-link"></a> </div> </div> <div class="col-md-3 col-sm-6 d-flex"> <div class="card text-center"> {% include image.html file="quicklink_literature.png" alt="Literature" %} <h4>Literature</h4> <p>View literature for CREST & Co.</p> <a href="{{site.baseurl}}/page/about/literature.html" class="stretched-link"></a> </div> </div> </div> --- ## News {% include twitter.html %}