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
Published in:Global Health Action
Main Authors: Grimme, Stefan, Bannwarth, Christoph, Ehlert, Sebastian
Format: Software
Language:unknown
Published: Zenodo 2023
Subjects:
quantum-chemistry
tight-binding
computational-chemistry
atomistic-simulations
Hagen
Lehtola
Orca
susi
Online Access:https://dx.doi.org/10.5281/zenodo.3712015
https://zenodo.org/record/3712015
Description
Summary: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"]} ...

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