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...

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Bibliographic Details
Main Authors: Young, Tom, Jorner, Kjell, Dpregeljc
Format: Article in Journal/Newspaper
Language:unknown
Published: Zenodo 2022
Subjects:
Orca
Online Access:https://dx.doi.org/10.5281/zenodo.7133416
https://zenodo.org/record/7133416
Description
Summary: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 ...

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