qcscine/utilities: Release 6.0.0
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added more solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available through the ElementInfo. Added solvate function to place any mixture of solvents around solute. Peri...
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2022
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Online Access: | https://zenodo.org/record/6984574 https://doi.org/10.5281/zenodo.6984574 |
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ftzenodo:oai:zenodo.org:6984574 2023-05-15T17:53:39+02:00 qcscine/utilities: Release 6.0.0 Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2022-08-12 https://zenodo.org/record/6984574 https://doi.org/10.5281/zenodo.6984574 unknown https://github.com/qcscine/utilities/tree/6.0.0 doi:10.5281/zenodo.3828691 https://zenodo.org/communities/reiher-research-group https://zenodo.org/record/6984574 https://doi.org/10.5281/zenodo.6984574 oai:zenodo.org:6984574 info:eu-repo/semantics/openAccess info:eu-repo/semantics/other software 2022 ftzenodo https://doi.org/10.5281/zenodo.698457410.5281/zenodo.3828691 2023-03-11T03:13:38Z Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added more solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available through the ElementInfo. Added solvate function to place any mixture of solvents around solute. PeriodicSystem canonicalizes the given PeriodicBoundaries to ensure read/write stability Calculators: For the Turbomole calculator, allow the SCF damping value to be specified exactly (instead of predefined settings "default", "low", "medium", and "high") Add "PBEH-3C" and "B97-3C" as supported method families for the ORCA calculator Settings for placing solvent molecules are summarized in SolventPlacementSettings, all solvate functions take only this structure as input. This change is not backwards compatible. Code deduplication Software Orca Zenodo Eta ENVELOPE(-62.917,-62.917,-64.300,-64.300) Pauling ENVELOPE(-66.967,-66.967,-66.533,-66.533) |
institution |
Open Polar |
collection |
Zenodo |
op_collection_id |
ftzenodo |
language |
unknown |
description |
Changes: Newton Trajectory: Added new extraction options and improved eta bonds in NT2 Added more solvents for the Turbomole input creator Added the Pauling electronegativity scale. This is available through the ElementInfo. Added solvate function to place any mixture of solvents around solute. PeriodicSystem canonicalizes the given PeriodicBoundaries to ensure read/write stability Calculators: For the Turbomole calculator, allow the SCF damping value to be specified exactly (instead of predefined settings "default", "low", "medium", and "high") Add "PBEH-3C" and "B97-3C" as supported method families for the ORCA calculator Settings for placing solvent molecules are summarized in SolventPlacementSettings, all solvate functions take only this structure as input. This change is not backwards compatible. Code deduplication |
format |
Software |
author |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
spellingShingle |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus qcscine/utilities: Release 6.0.0 |
author_facet |
Baiardi, Alberto Bensberg, Moritz Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul L. Unsleber, Jan P. Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
author_sort |
Baiardi, Alberto |
title |
qcscine/utilities: Release 6.0.0 |
title_short |
qcscine/utilities: Release 6.0.0 |
title_full |
qcscine/utilities: Release 6.0.0 |
title_fullStr |
qcscine/utilities: Release 6.0.0 |
title_full_unstemmed |
qcscine/utilities: Release 6.0.0 |
title_sort |
qcscine/utilities: release 6.0.0 |
publishDate |
2022 |
url |
https://zenodo.org/record/6984574 https://doi.org/10.5281/zenodo.6984574 |
long_lat |
ENVELOPE(-62.917,-62.917,-64.300,-64.300) ENVELOPE(-66.967,-66.967,-66.533,-66.533) |
geographic |
Eta Pauling |
geographic_facet |
Eta Pauling |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://github.com/qcscine/utilities/tree/6.0.0 doi:10.5281/zenodo.3828691 https://zenodo.org/communities/reiher-research-group https://zenodo.org/record/6984574 https://doi.org/10.5281/zenodo.6984574 oai:zenodo.org:6984574 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.5281/zenodo.698457410.5281/zenodo.3828691 |
_version_ |
1766161353250177024 |