eljost/pysisyphus: Multiwfn logging

Multiwfn calls are now logged Default commands are used when checking for the availability of software (Multiwfn, Jmol, .) Added TD-DFT optimization example using ORCA

Bibliographic Details
Published in:Physics World
Main Author: eljost
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2020
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.3988961
id ftzenodo:oai:zenodo.org:3988961
record_format openpolar
spelling ftzenodo:oai:zenodo.org:3988961 2024-09-15T18:28:47+00:00 eljost/pysisyphus: Multiwfn logging eljost 2020-08-18 https://doi.org/10.5281/zenodo.3988961 unknown Zenodo https://github.com/eljost/pysisyphus/tree/0.4.3.post1 https://doi.org/10.5281/zenodo.3661445 https://doi.org/10.5281/zenodo.3988961 oai:zenodo.org:3988961 info:eu-repo/semantics/openAccess Other (Open) info:eu-repo/semantics/other 2020 ftzenodo https://doi.org/10.5281/zenodo.398896110.5281/zenodo.3661445 2024-07-26T07:32:01Z Multiwfn calls are now logged Default commands are used when checking for the availability of software (Multiwfn, Jmol, .) Added TD-DFT optimization example using ORCA Other/Unknown Material Orca Zenodo Physics World 37 6 19v 19v
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Multiwfn calls are now logged Default commands are used when checking for the availability of software (Multiwfn, Jmol, .) Added TD-DFT optimization example using ORCA
format Other/Unknown Material
author eljost
spellingShingle eljost
eljost/pysisyphus: Multiwfn logging
author_facet eljost
author_sort eljost
title eljost/pysisyphus: Multiwfn logging
title_short eljost/pysisyphus: Multiwfn logging
title_full eljost/pysisyphus: Multiwfn logging
title_fullStr eljost/pysisyphus: Multiwfn logging
title_full_unstemmed eljost/pysisyphus: Multiwfn logging
title_sort eljost/pysisyphus: multiwfn logging
publisher Zenodo
publishDate 2020
url https://doi.org/10.5281/zenodo.3988961
genre Orca
genre_facet Orca
op_relation https://github.com/eljost/pysisyphus/tree/0.4.3.post1
https://doi.org/10.5281/zenodo.3661445
https://doi.org/10.5281/zenodo.3988961
oai:zenodo.org:3988961
op_rights info:eu-repo/semantics/openAccess
Other (Open)
op_doi https://doi.org/10.5281/zenodo.398896110.5281/zenodo.3661445
container_title Physics World
container_volume 37
container_issue 6
container_start_page 19v
op_container_end_page 19v
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