duartegroup/autodE: 1.3.0

What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in...

Full description

Bibliographic Details
Main Authors: Tom Young, Kjell Jorner, dpregeljc
Format: Software
Language:unknown
Published: 2022
Subjects:
Orca
Online Access:https://zenodo.org/record/7133416
https://doi.org/10.5281/zenodo.7133416
id ftzenodo:oai:zenodo.org:7133416
record_format openpolar
spelling ftzenodo:oai:zenodo.org:7133416 2023-06-06T11:58:20+02:00 duartegroup/autodE: 1.3.0 Tom Young Kjell Jorner dpregeljc 2022-10-01 https://zenodo.org/record/7133416 https://doi.org/10.5281/zenodo.7133416 unknown https://github.com/duartegroup/autodE/tree/v1.3.0 doi:10.5281/zenodo.3294218 https://zenodo.org/record/7133416 https://doi.org/10.5281/zenodo.7133416 oai:zenodo.org:7133416 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2022 ftzenodo https://doi.org/10.5281/zenodo.713341610.5281/zenodo.3294218 2023-04-13T23:29:50Z What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in https://github.com/duartegroup/autodE/pull/153 Generalise autodE methods in https://github.com/duartegroup/autodE/pull/161 Improve exceptions in https://github.com/duartegroup/autodE/pull/166 Remove Python v3.7 support in https://github.com/duartegroup/autodE/pull/170 Allow defining a solvent_name in a TSguess in https://github.com/duartegroup/autodE/pull/167 Add an adapt.+NEB TS finding method in https://github.com/duartegroup/autodE/pull/171 Full Changelog: https://github.com/duartegroup/autodE/compare/v1.2.3.v1.3.0 Software Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description What's Changed Update bond definitions in https://github.com/duartegroup/autodE/pull/151 ???? Bugfix for orca charge extraction in https://github.com/duartegroup/autodE/pull/154 Add frequency scaling in https://github.com/duartegroup/autodE/pull/158 Improved on-board constrained optimisation in https://github.com/duartegroup/autodE/pull/153 Generalise autodE methods in https://github.com/duartegroup/autodE/pull/161 Improve exceptions in https://github.com/duartegroup/autodE/pull/166 Remove Python v3.7 support in https://github.com/duartegroup/autodE/pull/170 Allow defining a solvent_name in a TSguess in https://github.com/duartegroup/autodE/pull/167 Add an adapt.+NEB TS finding method in https://github.com/duartegroup/autodE/pull/171 Full Changelog: https://github.com/duartegroup/autodE/compare/v1.2.3.v1.3.0
format Software
author Tom Young
Kjell Jorner
dpregeljc
spellingShingle Tom Young
Kjell Jorner
dpregeljc
duartegroup/autodE: 1.3.0
author_facet Tom Young
Kjell Jorner
dpregeljc
author_sort Tom Young
title duartegroup/autodE: 1.3.0
title_short duartegroup/autodE: 1.3.0
title_full duartegroup/autodE: 1.3.0
title_fullStr duartegroup/autodE: 1.3.0
title_full_unstemmed duartegroup/autodE: 1.3.0
title_sort duartegroup/autode: 1.3.0
publishDate 2022
url https://zenodo.org/record/7133416
https://doi.org/10.5281/zenodo.7133416
genre Orca
genre_facet Orca
op_relation https://github.com/duartegroup/autodE/tree/v1.3.0
doi:10.5281/zenodo.3294218
https://zenodo.org/record/7133416
https://doi.org/10.5281/zenodo.7133416
oai:zenodo.org:7133416
op_rights info:eu-repo/semantics/openAccess
op_doi https://doi.org/10.5281/zenodo.713341610.5281/zenodo.3294218
_version_ 1767966930060181504

Similar Items