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