grimme-lab/xtb: xtb version 6.5.1

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...

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Bibliographic Details
Main Authors: Stefan Grimme, Christoph Bannwarth, Sebastian Ehlert
Format: Software
Language:unknown
Published: 2022
Subjects:
quantum-chemistry
tight-binding
computational-chemistry
atomistic-simulations
Orca
Online Access:https://zenodo.org/record/6821848
https://doi.org/10.5281/zenodo.6821848
Description
Summary: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) New Contributors 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

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