Literature

This practice session is designed for users to explore the xtb software package as the central codebase for GFNn-xTB methods and their applicability to various types of calculations. For deeper insights into the mathematical construction and technical details of the here used GFNn-xTB methods please read the original literature (excerpt):

• GFN1-xTB || Stefan Grimme, Christoph Bannwarth, and Philip Shushkov. “A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (Z= 1–86)”. J. Chem. Theory Comput., 2017, 13 (5), 1989-2009.

• GFN2-xTB || Christoph Bannwarth, Sebastian Ehlert, and Stefan Grimme. “GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions”. J. Chem. Theory Comput., 2019, 15(3), 1652–1671.

• GFN-FF || Sebastian Spicher and Stefan Grimme. “Robust atomistic modeling of materials, organometallic, and biochemical systems”. Angew. Chem. Int. Ed., 2020, 59(36), 15665–15673.

• Review 1 || Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Philipp Pracht, Jakob Seibert, Sebastian Spicher, and Stefan Grimme. “Extended tight-binding quantum chemistry methods”. Wiley Interdisciplinary Reviews: Computational Molecular Science 11, 2021, 2, e1493.

• Review 2 || Albert Katbashev, Marcel Stahn, Thomas Rose, Vahide Alizadeh, Marvin Friede, Christoph Plett, Pitt Steinbach, and Sebastian Ehlert, ”Overview on Building Blocks andApplications of Efficient and Robust Extended Tight Binding”. ChemRxiv, 2024.

• mcGFN-FF || Stefan Grimme and Thomas Rose. “mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals”. Zeitschrift fuer Naturforschung, 2024, 79(4), 191-200.

• aISS || Christoph Plett and Stefan Grimme. “Automated and efficient generation of general molecular aggregate structures”. Angew. Chem. Int. Ed., 2023, 62(4), e202214477.

• ONIOM || Christoph Plett, Albert Katbashev, Sebastian Ehlert, Markus Bursch, and Stefan Grimme. “ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table”. Phys. Chem. Chem. Phys., 2024, 26, 12610.

• CREST || Philipp Pracht, Fabian Bohle, and Stefan Grimme. “Automated exploration of the low-energy chemical space with fast quantum chemical methods”. Phys. Chem. Chem. Phys., 2020, 22(14), 7169–7192.

• CENSO || Grimme, Stefan, Fabian Bohle, Andreas Hansen, Philipp Pracht, Sebastian Spicher, and Marcel Stahn. “Efficient quantum chemical calculation of structure ensembles and free energies for nonrigid molecules.” The Journal of Physical Chemistry A 125, 2021, 19, 4039-4054.

Please also visit the xtb documentation and the xtb command line help and manual entries if you need more information.

Workshop Format

The practical part of the workshop is designed as a guided problem-solving session. For the most part, the exercises are intended to be self-sufficient, requiring minimal guidance. However, if you have any questions or encounter difficulties, we, grimme-lab team, is here to support you.

We offer 3(-4) groups during the workshop:

1. Beginners, who have almost never used any quantum chemistry (QC) program (1 group).
2. Intermediates, who know how to use some QC program but not xtb (1 group).
3. Advanced, who have already used xtb (1 group).