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Published May 27, 2020 | Version v6.2.3
Software Open

grimme-lab/xtb: xtb version 6.3.0

Authors/Creators

  • 1. Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
  • 2. Department of Chemistry, Stanford University, Stanford, California 94305, United States

Description

Feature release with a novel method, new runtypes and more periodic boundary conditions. Many thanks to Sebastian Spicher (@sespic) for contributing to this release.

  • Bugfix: missing symmetry numbers for S4, S8, T, Th and O :beetle:
  • Bugfix: D4-ATM gradient for GFN2-xTB was slightly off :beetle:
  • new format for the parameter files for the xTB Hamiltonians
  • GFN-FF implemented (see DOI: 10.1002/anie.202004239)
  • 2D to 3D structure conversion for 2D connection tables in (sdf/mol)
  • improved defaults for optimizer (RF based for less than 500 atoms, L-BFGS based otherwise)
  • GFN1-xTB available under periodic boundary conditions
  • new identifier system for the input
  • new submodule: info, thermo, topo
  • first stable C-API version (1.0.0)
  • Deprecation: Python API has been migrated to https://github.com/grimme-lab/xtb-python

Files

grimme-lab/xtb-v6.3.0.zip

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Additional details

Related works

Is supplement to
https://github.com/grimme-lab/xtb/tree/v6.3.0 (URL)

References

  • S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
  • C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
  • P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1
  • E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
  • E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222
  • S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605
  • V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b
  • S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143