Published July 23, 2024 | Version v6.2.3
Software Open

grimme-lab/xtb: v6.7.1

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

Bugfix release for the upcoming ORCA 6. Please note that due to the deprecation of the C++ compiler, the Windows version is 6.7.1pre, as the compilation excluded C-API tests for CPCM-X and used the previous version of dftd4 (v3.5.4). In the next release, we will likely fully switch to the icx-cl compiler.

Many thanks to Sebastian Ehlert (@awvwgk), Igor S. Gerasimov(@foxtran), Thomas Rose (@Thomas3R) for contributing to this release. Special thanks to Marcel Stahn (@MtoLStoN) who made the compilation of the Windows version possible.

What's Changed

  • fix no omp build in https://github.com/grimme-lab/xtb/pull/984
  • add identation to CI in https://github.com/grimme-lab/xtb/pull/978
  • Add dependecies in meson build in https://github.com/grimme-lab/xtb/pull/991
  • fix gfnff restart in https://github.com/grimme-lab/xtb/pull/992
  • GFNFF: Update ntrans in latPoint structure in https://github.com/grimme-lab/xtb/pull/993
  • Reduce memory usage in egbond_hb for GFN-FF in https://github.com/grimme-lab/xtb/pull/994
  • Update gfnff_lists JSON output by @Thomas3R in https://github.com/grimme-lab/xtb/pull/1005
  • include preprocessor definitions in https://github.com/grimme-lab/xtb/pull/1008
  • add --ceh flag in https://github.com/grimme-lab/xtb/pull/1010
  • Allow disabling cell optimization via command line argument in https://github.com/grimme-lab/xtb/pull/1011
  • fix CI in https://github.com/grimme-lab/xtb/pull/1021
  • error tblite/ptb + solvation in https://github.com/grimme-lab/xtb/pull/1020
  • update solvation docs in https://github.com/grimme-lab/xtb/pull/1028
  • mapping between tblite and xtb in https://github.com/grimme-lab/xtb/pull/1026
  • refactor geometry optimization (part 2) in https://github.com/grimme-lab/xtb/pull/982
  • Increase number of characters for Schoenflies notation from 4 to 6 in https://github.com/grimme-lab/xtb/pull/1056
  • Change sign of Fukui indices in https://github.com/grimme-lab/xtb/pull/1057
  • Fixes #1054 by ensuring thread savety of hessian calculations with GFN-FF in https://github.com/grimme-lab/xtb/pull/1061
  • Fix ESP SegFaults with GCC in https://github.com/grimme-lab/xtb/pull/728

Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.7.0...v6.7.1

Files

grimme-lab/xtb-v6.7.1.zip

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Additional details

Related works

Is supplement to
Software: https://github.com/grimme-lab/xtb/tree/v6.7.1 (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