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Sebastian Ehlert , Christoph Bannwarth , Eike Caldeweyher , Philipp Pracht , Philip Shushkov , Stefan Grimme ·

YOU? · · 2020 · Open Access · · DOI: https://doi.org/10.5281/zenodo.3712016

Semiempirical Extended Tight-Binding Program Package Maintenance and bugfix release. Thanks to Jan Unsleber for contributing to this release. Bugfix: JSON dump did not return correct version number Bugfix: Sign error in printout for GFN1-xTB Mulliken charges Bugfix: PDB charges were not written correctly in PDB output Bugfix: SRB strain derivatives were wrong Bugfix: EEQ returns correct energy for one atom systems The error handling has been completely reworked Improved implementation of CM5 charges Analytical gradients for the Halogen-bond correction Benzene is now available as synonym for toluene for GFN2/GBSA Massively improved C-API Gaussian external input and output formats CMake support for building xtb GCC support for building xtb with both meson and CMake This release is API compatible to version 6.2.2

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Computer Science

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Computer science

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Type: article
Language: en
Landing Page: https://doi.org/10.5281/zenodo.3712016
OA Status: green
Cited By: 2
Related Works: 20
OpenAlex ID: https://openalex.org/W3208069387

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OpenAlex ID: https://openalex.org/W3208069387

Canonical identifier for this work in OpenAlex
DOI: https://doi.org/10.5281/zenodo.3712016

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Title: xtb version 6.2.3

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Type: article

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Language: en

Primary language
Publication year: 2020

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Publication date: 2020-03-16

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Authors: Sebastian Ehlert, Christoph Bannwarth, Eike Caldeweyher, Philipp Pracht, Philip Shushkov, Stefan Grimme

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Landing page: https://doi.org/10.5281/zenodo.3712016

Publisher landing page
Open access: Yes

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OA status: green

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OA URL: https://doi.org/10.5281/zenodo.3712016

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Concepts: Computer science

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Cited by: 2

Total citation count in OpenAlex
Citations by year (recent): 2021: 1, 2020: 1

Per-year citation counts (last 5 years)
Related works (count): 20

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