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...
Main Authors: | , , , , , , , , , , , , , , , , , , |
---|---|
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
ETH Zurich
2022
|
Subjects: | |
Online Access: | https://dx.doi.org/10.3929/ethz-b-000563700 http://hdl.handle.net/20.500.11850/563700 |
id |
ftdatacite:10.3929/ethz-b-000563700 |
---|---|
record_format |
openpolar |
spelling |
ftdatacite:10.3929/ethz-b-000563700 2024-04-28T08:35:15+00:00 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 Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2022 application/zip text/plain 3.01 MB https://dx.doi.org/10.3929/ethz-b-000563700 http://hdl.handle.net/20.500.11850/563700 en eng ETH Zurich article Software Research Data SoftwareSourceCode 2022 ftdatacite https://doi.org/10.3929/ethz-b-000563700 2024-04-02T12:32:08Z 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 ... : ISBN:https://zenodo.org/communities/reiher-research-group ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
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 ... : ISBN:https://zenodo.org/communities/reiher-research-group ... |
format |
Article in Journal/Newspaper |
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 Unsleber, Jan Patrick 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 Unsleber, Jan Patrick 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 Unsleber, Jan Patrick 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 ... |
publisher |
ETH Zurich |
publishDate |
2022 |
url |
https://dx.doi.org/10.3929/ethz-b-000563700 http://hdl.handle.net/20.500.11850/563700 |
genre |
Orca |
genre_facet |
Orca |
op_doi |
https://doi.org/10.3929/ethz-b-000563700 |
_version_ |
1797567402202890240 |