eljost/pysisyphus: Bugfixes & expanded documentation

Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_trispericyclic/ Initial displacement from TS using 3rd derivatives of the energy (displ: energy_cubic) should now be more reliable. The resulting HDF5 dump can be reused via the displ_third_h5: [path to...

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Bibliographic Details
Main Authors: Johannes Steinmetzer, Phillip, Greg Jones, ms860309
Format: Software
Language:unknown
Published: 2021
Subjects:
Orca
Online Access:https://zenodo.org/record/5243350
https://doi.org/10.5281/zenodo.5243350
id ftzenodo:oai:zenodo.org:5243350
record_format openpolar
spelling ftzenodo:oai:zenodo.org:5243350 2023-07-02T03:33:24+02:00 eljost/pysisyphus: Bugfixes & expanded documentation Johannes Steinmetzer Phillip Greg Jones ms860309 2021-08-24 https://zenodo.org/record/5243350 https://doi.org/10.5281/zenodo.5243350 unknown https://github.com/eljost/pysisyphus/tree/0.7.1.post1 doi:10.5281/zenodo.3661445 https://zenodo.org/record/5243350 https://doi.org/10.5281/zenodo.5243350 oai:zenodo.org:5243350 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2021 ftzenodo https://doi.org/10.5281/zenodo.524335010.5281/zenodo.3661445 2023-06-13T23:05:43Z Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_trispericyclic/ Initial displacement from TS using 3rd derivatives of the energy (displ: energy_cubic) should now be more reliable. The resulting HDF5 dump can be reused via the displ_third_h5: [path to hdf5] option (see the IRC documentation) Miscellaneous Improved calculator documentation for ORCA, XTB, Turbomole and Calculators in general Added Citation.cff Updated Turbomole tests and added Turbomole Growing String examples using the native pysisyphus calculator as well as the QCEngine wrapper Software Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Bugfixes Added missing files for worked example of trispericyclic reaction in examples/complex/08_trispericyclic/ Initial displacement from TS using 3rd derivatives of the energy (displ: energy_cubic) should now be more reliable. The resulting HDF5 dump can be reused via the displ_third_h5: [path to hdf5] option (see the IRC documentation) Miscellaneous Improved calculator documentation for ORCA, XTB, Turbomole and Calculators in general Added Citation.cff Updated Turbomole tests and added Turbomole Growing String examples using the native pysisyphus calculator as well as the QCEngine wrapper
format Software
author Johannes Steinmetzer
Phillip
Greg Jones
ms860309
spellingShingle Johannes Steinmetzer
Phillip
Greg Jones
ms860309
eljost/pysisyphus: Bugfixes & expanded documentation
author_facet Johannes Steinmetzer
Phillip
Greg Jones
ms860309
author_sort Johannes Steinmetzer
title eljost/pysisyphus: Bugfixes & expanded documentation
title_short eljost/pysisyphus: Bugfixes & expanded documentation
title_full eljost/pysisyphus: Bugfixes & expanded documentation
title_fullStr eljost/pysisyphus: Bugfixes & expanded documentation
title_full_unstemmed eljost/pysisyphus: Bugfixes & expanded documentation
title_sort eljost/pysisyphus: bugfixes & expanded documentation
publishDate 2021
url https://zenodo.org/record/5243350
https://doi.org/10.5281/zenodo.5243350
genre Orca
genre_facet Orca
op_relation https://github.com/eljost/pysisyphus/tree/0.7.1.post1
doi:10.5281/zenodo.3661445
https://zenodo.org/record/5243350
https://doi.org/10.5281/zenodo.5243350
oai:zenodo.org:5243350
op_rights info:eu-repo/semantics/openAccess
op_doi https://doi.org/10.5281/zenodo.524335010.5281/zenodo.3661445
_version_ 1770273326829142016

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