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Published September 17, 2020 | Version v6.2.3
Software Open

grimme-lab/xtb: xtb version 6.3.3

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

Maintenance and bugfix release. Thanks to @haneug, @MtoLStoN, @sespic, @pprcht, @Thomas3R, @susilehtola and @timostrunk for contributing to this version.

  • ALPB solvation model has internal parameters now (new default)
  • --alpb/--gbsa gas/vac will not enable the solvation model
  • MTD can now use a static ensemble for RMSD bias as well
  • MTD time constant can be adjusted from input
  • MOPAC interface can now read dipole moments
  • new --bhess runtype to get hessians on non-equilibrium structures
  • Allow adjusting the imag. cutoff for thermo ($thermo/imagthr=real)
  • Allow scaling of frequencies in thermo ($thermo/scale=real)
  • Allow scaling of complete hessian ($hess/scale=real)
  • --json flag to enable dumping xtbout.json
  • Bugfix: Several workarounds for the NVIDIA compilers (former PGI) :beetle:
  • Bugfix: Workaround GCC crashing on empty environment variables :beetle:
  • Bugfix: Fixed non-deterministic failure of GFN-FF with GCC compilers :beetle:
  • Bugfix: Charges are now handled correctly in PDB case :beetle:
  • Bugfix: MOPAC interface reads total energy now from HEAT_OF_FORMATION :beetle:
  • Bugfix: Fix error in GFN-FF torsion potential (new GFN-FF 1.0.2 version) :beetle:
  • Bugfix: SDF input did not work with total charge in GFN-FF :beetle:

Files

grimme-lab/xtb-v6.3.3.zip

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Additional details

Related works

Is supplement to
https://github.com/grimme-lab/xtb/tree/v6.3.3 (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