CREST—A program for the exploration of low-energy molecular chemical space

Pracht, Philipp; Grimme, Stefan; Bannwarth, Christoph; Bohle, Fabian; Ehlert, Sebastian; Feldmann, Gereon; Gorges, Johannes; Müller, Marcel; Neudecker, Tim; Plett, Christoph; Spicher, Sebastian; Steinbach, Pit; A. Wesołowski, Patryk; Zeller, Felix

doi:10.1063/5.0197592

Public

CREST—A program for the exploration of low-energy molecular chemical space

Published in The Journal of Chemical Physics • Mar 21, 2024

Authors:

Philipp Pracht

Stefan Grimme

Christoph Bannwarth

Abstract

Conformer-rotamer sampling tool (CREST) is an open-source program for the efficient and automated exploration of molecular chemical space. Originally developed in Pracht et al. [Phys. Chem. Chem. Phys. 22, 7169 (2020)] as an automated driver for calculations at the extended tight-binding level (xTB)...

Subject

Crest

Space (punctuation)

Chemical space

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