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...

Full description

Bibliographic Details
Main Authors: Steinmetzer, Johannes, , Phillip, Jones, Greg, Ms860309
Format: Software
Language:unknown
Published: Zenodo 2021
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.5243350
https://zenodo.org/record/5243350
id ftdatacite:10.5281/zenodo.5243350
record_format openpolar
spelling ftdatacite:10.5281/zenodo.5243350 2023-07-23T04:21:15+02:00 eljost/pysisyphus: Bugfixes & expanded documentation ... Steinmetzer, Johannes , Phillip Jones, Greg Ms860309 2021 https://dx.doi.org/10.5281/zenodo.5243350 https://zenodo.org/record/5243350 unknown Zenodo https://github.com/eljost/pysisyphus/tree/0.7.1.post1 https://github.com/eljost/pysisyphus/tree/0.7.1.post1 https://dx.doi.org/10.5281/zenodo.3661445 Open Access info:eu-repo/semantics/openAccess Software article SoftwareSourceCode 2021 ftdatacite https://doi.org/10.5281/zenodo.524335010.5281/zenodo.3661445 2023-07-03T18:43:14Z 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 DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
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 Steinmetzer, Johannes
, Phillip
Jones, Greg
Ms860309
spellingShingle Steinmetzer, Johannes
, Phillip
Jones, Greg
Ms860309
eljost/pysisyphus: Bugfixes & expanded documentation ...
author_facet Steinmetzer, Johannes
, Phillip
Jones, Greg
Ms860309
author_sort Steinmetzer, Johannes
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 ...
publisher Zenodo
publishDate 2021
url https://dx.doi.org/10.5281/zenodo.5243350
https://zenodo.org/record/5243350
genre Orca
genre_facet Orca
op_relation https://github.com/eljost/pysisyphus/tree/0.7.1.post1
https://github.com/eljost/pysisyphus/tree/0.7.1.post1
https://dx.doi.org/10.5281/zenodo.3661445
op_rights Open Access
info:eu-repo/semantics/openAccess
op_doi https://doi.org/10.5281/zenodo.524335010.5281/zenodo.3661445
_version_ 1772186595695263744

Similar Items