grimme-lab/xtb: xtb version 6.6.1 ...
Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release. New features Spin-polarization in xTB (#736) Allows man...
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Online Access: | https://dx.doi.org/10.5281/zenodo.8205139 https://zenodo.org/record/8205139 |
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ftdatacite:10.5281/zenodo.8205139 2024-04-28T08:35:19+00:00 grimme-lab/xtb: xtb version 6.6.1 ... Grimme, Stefan Bannwarth, Christoph Ehlert, Sebastian 2023 https://dx.doi.org/10.5281/zenodo.8205139 https://zenodo.org/record/8205139 unknown Zenodo https://github.com/grimme-lab/xtb/tree/v6.6.1 https://github.com/grimme-lab/xtb/tree/v6.6.1 https://dx.doi.org/10.5281/zenodo.3712015 Open Access GNU Lesser General Public License v3.0 or later https://www.gnu.org/licenses/lgpl-3.0-standalone.html lgpl-3.0+ info:eu-repo/semantics/openAccess quantum-chemistry tight-binding computational-chemistry atomistic-simulations article Software SoftwareSourceCode 2023 ftdatacite https://doi.org/10.5281/zenodo.820513910.5281/zenodo.3712015 2024-04-02T10:12:53Z Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release. New features Spin-polarization in xTB (#736) Allows manual control of cube boundaries via detailed input (#805) open-shell WBOs Add torsion potential to GFN-FF for rotation around triple bonded carbon (#787, #793) Bug fixes Fixes a bug that can occur when calculating a hessian (#774) Charge and UHF input bug fixes for docking (#771) NaN fallback for iff energy (#788) Fix Fukui and migrate to vertical.f90 (#799) Ensure that metadynamics uses slightly different initial geometry (#807) Fixes external Orca calculation (#821) Fix GFN-FF printout for oniom and add $ignore topo (#783) add pointer for CLI charge initialization (#834) Fix GFN-FF bug for specific pi systems (#836) Refactoring Restore support for custom lapack backend (#785) Fix CI for MINGW64 (#824) Other ... : {"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"]} ... Article in Journal/Newspaper Orca susi DataCite Metadata Store (German National Library of Science and Technology) |
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Open Polar |
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DataCite Metadata Store (German National Library of Science and Technology) |
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quantum-chemistry tight-binding computational-chemistry atomistic-simulations |
spellingShingle |
quantum-chemistry tight-binding computational-chemistry atomistic-simulations Grimme, Stefan Bannwarth, Christoph Ehlert, Sebastian grimme-lab/xtb: xtb version 6.6.1 ... |
topic_facet |
quantum-chemistry tight-binding computational-chemistry atomistic-simulations |
description |
Many thanks to Sebastian Ehlert (@awvwgk), Johannes Gorges (@gorges97), Albert Katbashev (@Albkat), Susi Lehtola (@susilehtola), Hagen Neugebauer (@haneug), Christoph Plett (@cplett) and Thomas Rose (@Thomas3R) for contributing to this release. New features Spin-polarization in xTB (#736) Allows manual control of cube boundaries via detailed input (#805) open-shell WBOs Add torsion potential to GFN-FF for rotation around triple bonded carbon (#787, #793) Bug fixes Fixes a bug that can occur when calculating a hessian (#774) Charge and UHF input bug fixes for docking (#771) NaN fallback for iff energy (#788) Fix Fukui and migrate to vertical.f90 (#799) Ensure that metadynamics uses slightly different initial geometry (#807) Fixes external Orca calculation (#821) Fix GFN-FF printout for oniom and add $ignore topo (#783) add pointer for CLI charge initialization (#834) Fix GFN-FF bug for specific pi systems (#836) Refactoring Restore support for custom lapack backend (#785) Fix CI for MINGW64 (#824) Other ... : {"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"]} ... |
format |
Article in Journal/Newspaper |
author |
Grimme, Stefan Bannwarth, Christoph Ehlert, Sebastian |
author_facet |
Grimme, Stefan Bannwarth, Christoph Ehlert, Sebastian |
author_sort |
Grimme, Stefan |
title |
grimme-lab/xtb: xtb version 6.6.1 ... |
title_short |
grimme-lab/xtb: xtb version 6.6.1 ... |
title_full |
grimme-lab/xtb: xtb version 6.6.1 ... |
title_fullStr |
grimme-lab/xtb: xtb version 6.6.1 ... |
title_full_unstemmed |
grimme-lab/xtb: xtb version 6.6.1 ... |
title_sort |
grimme-lab/xtb: xtb version 6.6.1 ... |
publisher |
Zenodo |
publishDate |
2023 |
url |
https://dx.doi.org/10.5281/zenodo.8205139 https://zenodo.org/record/8205139 |
genre |
Orca susi |
genre_facet |
Orca susi |
op_relation |
https://github.com/grimme-lab/xtb/tree/v6.6.1 https://github.com/grimme-lab/xtb/tree/v6.6.1 https://dx.doi.org/10.5281/zenodo.3712015 |
op_rights |
Open Access GNU Lesser General Public License v3.0 or later https://www.gnu.org/licenses/lgpl-3.0-standalone.html lgpl-3.0+ info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.820513910.5281/zenodo.3712015 |
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