cyllab/ccinput: v1.4.3

Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column titl...

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Bibliographic Details
Main Authors: Raphaël Robidas, Lint Action
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2022
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.6642388
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spelling ftzenodo:oai:zenodo.org:6642388 2024-09-15T18:28:51+00:00 cyllab/ccinput: v1.4.3 Raphaël Robidas Lint Action 2022-06-14 https://doi.org/10.5281/zenodo.6642388 unknown Zenodo https://github.com/cyllab/ccinput/tree/v1.4.3 https://doi.org/10.5281/zenodo.5907043 https://doi.org/10.5281/zenodo.6642388 oai:zenodo.org:6642388 info:eu-repo/semantics/openAccess Other (Open) info:eu-repo/semantics/other 2022 ftzenodo https://doi.org/10.5281/zenodo.664238810.5281/zenodo.5907043 2024-07-25T23:03:49Z Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column title in the documentation (Raphaël Robidas) 53dfd23: Added precision to the documentation (Raphaël Robidas) 67b9d24: Allowed xtb input files to be written (Raphaël Robidas) c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas) Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
language unknown
description Commits 37728f1: Added tests to ensure that specifications are passed to all input files (Raphaël Robidas) ef52249: Began command line xtb support (Raphaël Robidas) 272f368: Added equivalence detection for custom basis sets from the BSE (fixes #1) (Raphaël Robidas) 79129c5: Fixed missing column title in the documentation (Raphaël Robidas) 53dfd23: Added precision to the documentation (Raphaël Robidas) 67b9d24: Allowed xtb input files to be written (Raphaël Robidas) c0e749f: Added Hessian calculation by default for TS optimizations with ORCA (Raphaël Robidas)
format Other/Unknown Material
author Raphaël Robidas
Lint Action
spellingShingle Raphaël Robidas
Lint Action
cyllab/ccinput: v1.4.3
author_facet Raphaël Robidas
Lint Action
author_sort Raphaël Robidas
title cyllab/ccinput: v1.4.3
title_short cyllab/ccinput: v1.4.3
title_full cyllab/ccinput: v1.4.3
title_fullStr cyllab/ccinput: v1.4.3
title_full_unstemmed cyllab/ccinput: v1.4.3
title_sort cyllab/ccinput: v1.4.3
publisher Zenodo
publishDate 2022
url https://doi.org/10.5281/zenodo.6642388
genre Orca
genre_facet Orca
op_relation https://github.com/cyllab/ccinput/tree/v1.4.3
https://doi.org/10.5281/zenodo.5907043
https://doi.org/10.5281/zenodo.6642388
oai:zenodo.org:6642388
op_rights info:eu-repo/semantics/openAccess
Other (Open)
op_doi https://doi.org/10.5281/zenodo.664238810.5281/zenodo.5907043
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