duartegroup/autodE: 1.0.2

Adds default ECPs to Gaussian and NWChem calculations Adds atomic number and atomic symbol attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons Improves NWChem output monitoring Improves keyword setting for WF and DFT methods Mo...

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Bibliographic Details
Main Authors: Tom Young, dpregeljc
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2021
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.4664253
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spelling ftzenodo:oai:zenodo.org:4664253 2024-09-15T18:28:49+00:00 duartegroup/autodE: 1.0.2 Tom Young dpregeljc 2021-04-06 https://doi.org/10.5281/zenodo.4664253 unknown Zenodo https://github.com/duartegroup/autodE/tree/v1.0.2 https://doi.org/10.5281/zenodo.3294218 https://doi.org/10.5281/zenodo.4664253 oai:zenodo.org:4664253 info:eu-repo/semantics/openAccess Other (Open) info:eu-repo/semantics/other 2021 ftzenodo https://doi.org/10.5281/zenodo.466425310.5281/zenodo.3294218 2024-07-27T07:58:01Z Adds default ECPs to Gaussian and NWChem calculations Adds atomic number and atomic symbol attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons Improves NWChem output monitoring Improves keyword setting for WF and DFT methods Modifies default ORCA auxiliary basis sets Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Adds default ECPs to Gaussian and NWChem calculations Adds atomic number and atomic symbol attributes to an Atom Adds a check for molecule initialisation with an odd number of electrons and but no unpaired electrons Improves NWChem output monitoring Improves keyword setting for WF and DFT methods Modifies default ORCA auxiliary basis sets
format Other/Unknown Material
author Tom Young
dpregeljc
spellingShingle Tom Young
dpregeljc
duartegroup/autodE: 1.0.2
author_facet Tom Young
dpregeljc
author_sort Tom Young
title duartegroup/autodE: 1.0.2
title_short duartegroup/autodE: 1.0.2
title_full duartegroup/autodE: 1.0.2
title_fullStr duartegroup/autodE: 1.0.2
title_full_unstemmed duartegroup/autodE: 1.0.2
title_sort duartegroup/autode: 1.0.2
publisher Zenodo
publishDate 2021
url https://doi.org/10.5281/zenodo.4664253
genre Orca
genre_facet Orca
op_relation https://github.com/duartegroup/autodE/tree/v1.0.2
https://doi.org/10.5281/zenodo.3294218
https://doi.org/10.5281/zenodo.4664253
oai:zenodo.org:4664253
op_rights info:eu-repo/semantics/openAccess
Other (Open)
op_doi https://doi.org/10.5281/zenodo.466425310.5281/zenodo.3294218
_version_ 1810470254845886464

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