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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Bibliographic Details
Main Authors: Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2023
Subjects:
quantum-chemistry
tight-binding
computational-chemistry
atomistic-simulations
Orca
susi
Online Access:https://doi.org/10.5281/zenodo.8205139
id ftzenodo:oai:zenodo.org:8205139
record_format openpolar
spelling ftzenodo:oai:zenodo.org:8205139 2024-09-15T18:28:57+00:00 grimme-lab/xtb: xtb version 6.6.1 Stefan Grimme Christoph Bannwarth Sebastian Ehlert 2023-08-01 https://doi.org/10.5281/zenodo.8205139 unknown Zenodo https://github.com/grimme-lab/xtb/tree/v6.6.1 https://doi.org/10.5281/zenodo.3712015 https://doi.org/10.5281/zenodo.8205139 oai:zenodo.org:8205139 info:eu-repo/semantics/openAccess GNU Lesser General Public License v3.0 or later https://www.gnu.org/licenses/lgpl-3.0-standalone.html quantum-chemistry tight-binding computational-chemistry atomistic-simulations info:eu-repo/semantics/other 2023 ftzenodo https://doi.org/10.5281/zenodo.820513910.5281/zenodo.3712015 2024-07-26T07:03:42Z 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 Improved aISS output (#796) -lmo prints now list of basic atoms (#831) New Contributors Johannes Gorges (@gorges97) made their first contribution in #831 Full Changelog : https://github.com/grimme-lab/xtb/compare/v6.6.0.v6.6.1 Other/Unknown Material Orca susi Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
topic quantum-chemistry
tight-binding
computational-chemistry
atomistic-simulations
spellingShingle quantum-chemistry
tight-binding
computational-chemistry
atomistic-simulations
Stefan Grimme
Christoph Bannwarth
Sebastian Ehlert
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 Improved aISS output (#796) -lmo prints now list of basic atoms (#831) New Contributors Johannes Gorges (@gorges97) made their first contribution in #831 Full Changelog : https://github.com/grimme-lab/xtb/compare/v6.6.0.v6.6.1
format Other/Unknown Material
author Stefan Grimme
Christoph Bannwarth
Sebastian Ehlert
author_facet Stefan Grimme
Christoph Bannwarth
Sebastian Ehlert
author_sort Stefan Grimme
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://doi.org/10.5281/zenodo.8205139
genre Orca
susi
genre_facet Orca
susi
op_relation https://github.com/grimme-lab/xtb/tree/v6.6.1
https://doi.org/10.5281/zenodo.3712015
https://doi.org/10.5281/zenodo.8205139
oai:zenodo.org:8205139
op_rights info:eu-repo/semantics/openAccess
GNU Lesser General Public License v3.0 or later
https://www.gnu.org/licenses/lgpl-3.0-standalone.html
op_doi https://doi.org/10.5281/zenodo.820513910.5281/zenodo.3712015
_version_ 1810470370423078912

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