This is the offical repository of the crest program developed by the Grimme group in Bonn.

crest is an extension to the xtb program. It functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb program) and tool for the creation and analysation of structure ensembles.

We are currently preparing the source code and will be providing it in this repository with one of the upcoming releases.

Until then please use the statically linked binaries (Intel Compiler 17.0.7) that can be found at the release page, of this repository. Simply unpack the binary and add it to your PATH variable.

tar -xvzf crest.tgz

Also make sure that you have correctly installed and sourced the xtb program before attempting any calculations with crest.

This repository contains several examples for default applications of crest.

See examples. To test the installation please try to run example 0.

The crest documentation is hosted at read-the-docs.

1. P. Pracht, F. Bohle, S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 7169-7192. DOI: 10.1039/C9CP06869D

2. S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143

crest is distributed in the hope that it will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose.