Published July 12, 2022
| Version v6.2.3
Software
Open
grimme-lab/xtb: xtb version 6.5.1
- 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
Many thanks to Ty Balduf (@TyBalduf), Albert Katbashev (@Albkat), Philipp Pracht (@pprcht), and Marcel Stahn (@MtoLStoN) for contributing to this release.
Bug fixes- Fixes for Windows build (https://github.com/grimme-lab/xtb/pull/629)
- Allow finding of installed test-drive dependencies (https://github.com/grimme-lab/xtb/pull/633)
- Calculate number of electrons before restart (https://github.com/grimme-lab/xtb/pull/638)
- Copy number of bonds for writing (https://github.com/grimme-lab/xtb/pull/637)
- Declare optional arguments in C-API (https://github.com/grimme-lab/xtb/pull/636)
- Fix MKL finding with Intel 2021 and newer (https://github.com/grimme-lab/xtb/pull/640)
- Added rr-ho interpolation for heat capacity in thermo module (https://github.com/grimme-lab/xtb/pull/644)
- Turn off GFN-FF fragmentation if it is not needed (https://github.com/grimme-lab/xtb/pull/654)
- Make c-api example MSVC compatible (https://github.com/grimme-lab/xtb/pull/648)
- Fixes Orca sanity check (https://github.com/grimme-lab/xtb/pull/658)
- Resolve out-of-bounds access in ONIOM (https://github.com/grimme-lab/xtb/pull/661)
- Ty Balduf (@TyBalduf) made their first contribution in https://github.com/grimme-lab/xtb/pull/648
Full Changelog: https://github.com/grimme-lab/xtb/compare/v6.5.0...v6.5.1
Files
grimme-lab/xtb-v6.5.1.zip
Files
(1.7 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/grimme-lab/xtb/tree/v6.5.1 (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