CREST Docs
Welcome to the documentation site of CRESTCREST is an abbreviation for Conformer-Rotamer Ensemble Sampling Tool. .
Introduction
CREST was developed as a utility and driver program for the semiempirical quantum chemistry package 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 explicit solvation.
This documentation aims to provide a practical installation guide and a series of example applications. Quick links to different sections of the documentation can be found below.
Quick Links
News
Release of CREST 3.0
Version 3.0 of the CREST code was released. Read the new publication in the Journal of Chemical Physics special issue “Modular and Interoperable Software for Chemical Physics”:
- CREST — A program for the exploration of low-energy molecular chemical space, Pracht, P.; Grimme, S.; Bannwarth, C.; Bohle, F.; Ehlert, S.; Feldmann, G.; Gorges, J.; Müller, M.; Neudecker, T.; Plett, C.; Spicher, S.; Steinbach, P.; Wesołowski, P.A.; Zeller, F.; J. Chem. Phys., 2024, 160, 114110. DOI: 10.1063/5.0197592