Published June 10, 2021
| Version v6.2.3
Software
Open
grimme-lab/xtb: xtb version 6.4.1
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
Bugfix and maintenance release, some new features sneaked in here as well (COSMO solvation model).
Thanks to Marcel Stahn (@MtoLStoN), Sebastian Spicher (@sespic), Christoph Plett (@cplett), Cyrille Lavigne (@clavigne) and Miguel Steiner (@steinmig) for contributing to this version.
- Bugfix: topological charges in GFN-FF are now calculated correctly (https://github.com/grimme-lab/xtb/pull/462) :beetle:
- Bugfix: projector matrix is now setup correctly in xtb-thermo subprogram (https://github.com/grimme-lab/xtb/pull/441) :beetle:
- Bugfix: more stable parallelisation of numerical differentation (https://github.com/grimme-lab/xtb/pull/465) :beetle:
- Bugfix: caching logic in Turbomole runner is fixed (https://github.com/grimme-lab/xtb/pull/448) :beetle:
- Bugfix: transcription errors in (unused) STO-NG tables fixed (https://github.com/grimme-lab/xtb/pull/464) :beetle:
- consistent solvent names for hexane (https://github.com/grimme-lab/xtb/pull/436)
- threadsafe caching for GFN-FF neighbourlists and charges (https://github.com/grimme-lab/xtb/pull/467)
- hessian projection of fixed atoms works now for L-ANCopt (https://github.com/grimme-lab/xtb/pull/433)
- COSMO solvation model for xTB (https://github.com/grimme-lab/xtb/pull/274, https://github.com/grimme-lab/xtb/pull/450)
- Turbomole runner will use aoforce instead of numerical differentiation (https://github.com/grimme-lab/xtb/pull/470)
- reduced memory footprint for integral evaluation (https://github.com/grimme-lab/xtb/pull/473)
- cleanup test names for meson build (https://github.com/grimme-lab/xtb/pull/460)
- spurious warning for --parallel option fixed (https://github.com/grimme-lab/xtb/pull/457)
- turn unconverged SCF into actual error (https://github.com/grimme-lab/xtb/pull/485)
- fix keyword documentation for ESP grid file (https://github.com/grimme-lab/xtb/pull/489)
Files
grimme-lab/xtb-v6.4.1.zip
Files
(1.7 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/grimme-lab/xtb/tree/v6.4.1 (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