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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Format: | Software |
Language: | English |
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CERN
2022
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Online Access: | https://hdl.handle.net/20.500.11850/563700 https://doi.org/10.3929/ethz-b-000563700 |
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ftethz:oai:www.research-collection.ethz.ch:20.500.11850/563700 2023-11-12T04:24:10+01:00 qcscine/utilities: Release 6.0.0 Baiardi, Alberto id_orcid:0 000-0001-9112-8664 Bensberg, Moritz id_orcid:0 000-0002-3479-4772 Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan id_orcid:0 000-0001-6257-1923 Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. id_orcid:0 000-0002-6640-5065 Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo id_orcid:0 000-0002-3264-0622 Steiner, Miguel id_orcid:0 000-0002-7634-7268 Türtscher, Paul id_orcid:0 000-0002-7021-5643 Unsleber, Jan Patrick id_orcid:0 000-0003-3465-5788 Vaucher, Alain C. Weymuth, Thomas id_orcid:0 000-0001-7102-7022 Reiher, Markus id_orcid:0 000-0002-9508-1565 2022-08-15 application/application/zip application/text/plain https://hdl.handle.net/20.500.11850/563700 https://doi.org/10.3929/ethz-b-000563700 en eng CERN info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.6984574 info:eu-repo/semantics/altIdentifier/isbn/https://zenodo.org/communities/reiher-research-group http://hdl.handle.net/20.500.11850/563700 doi:10.3929/ethz-b-000563700 urn:isbn:https://zenodo.org/communities/reiher-research-group info:eu-repo/semantics/openAccess https://opensource.org/licenses/BSD-3-Clause BSD 3-Clause License info:eu-repo/semantics/other Software 2022 ftethz https://doi.org/20.500.11850/56370010.3929/ethz-b-00056370010.5281/ZENODO.6984574 2023-10-30T00:50:57Z 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 <code>SolventPlacementSettings</code>, all solvate functions take only this structure as input. This change is not backwards compatible. Code deduplication Software Orca ETH Zürich Research Collection Eta ENVELOPE(-62.917,-62.917,-64.300,-64.300) Pauling ENVELOPE(-66.967,-66.967,-66.533,-66.533) |
institution |
Open Polar |
collection |
ETH Zürich Research Collection |
op_collection_id |
ftethz |
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 <code>SolventPlacementSettings</code>, all solvate functions take only this structure as input. This change is not backwards compatible. Code deduplication |
format |
Software |
author |
Baiardi, Alberto id_orcid:0 000-0001-9112-8664 Bensberg, Moritz id_orcid:0 000-0002-3479-4772 Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan id_orcid:0 000-0001-6257-1923 Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. id_orcid:0 000-0002-6640-5065 Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo id_orcid:0 000-0002-3264-0622 Steiner, Miguel id_orcid:0 000-0002-7634-7268 Türtscher, Paul id_orcid:0 000-0002-7021-5643 Unsleber, Jan Patrick id_orcid:0 000-0003-3465-5788 Vaucher, Alain C. Weymuth, Thomas id_orcid:0 000-0001-7102-7022 Reiher, Markus id_orcid:0 000-0002-9508-1565 |
spellingShingle |
Baiardi, Alberto id_orcid:0 000-0001-9112-8664 Bensberg, Moritz id_orcid:0 000-0002-3479-4772 Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan id_orcid:0 000-0001-6257-1923 Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. id_orcid:0 000-0002-6640-5065 Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo id_orcid:0 000-0002-3264-0622 Steiner, Miguel id_orcid:0 000-0002-7634-7268 Türtscher, Paul id_orcid:0 000-0002-7021-5643 Unsleber, Jan Patrick id_orcid:0 000-0003-3465-5788 Vaucher, Alain C. Weymuth, Thomas id_orcid:0 000-0001-7102-7022 Reiher, Markus id_orcid:0 000-0002-9508-1565 qcscine/utilities: Release 6.0.0 |
author_facet |
Baiardi, Alberto id_orcid:0 000-0001-9112-8664 Bensberg, Moritz id_orcid:0 000-0002-3479-4772 Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan id_orcid:0 000-0001-6257-1923 Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. id_orcid:0 000-0002-6640-5065 Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo id_orcid:0 000-0002-3264-0622 Steiner, Miguel id_orcid:0 000-0002-7634-7268 Türtscher, Paul id_orcid:0 000-0002-7021-5643 Unsleber, Jan Patrick id_orcid:0 000-0003-3465-5788 Vaucher, Alain C. Weymuth, Thomas id_orcid:0 000-0001-7102-7022 Reiher, Markus id_orcid:0 000-0002-9508-1565 |
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 |
CERN |
publishDate |
2022 |
url |
https://hdl.handle.net/20.500.11850/563700 https://doi.org/10.3929/ethz-b-000563700 |
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 |
info:eu-repo/semantics/altIdentifier/doi/10.5281/ZENODO.6984574 info:eu-repo/semantics/altIdentifier/isbn/https://zenodo.org/communities/reiher-research-group http://hdl.handle.net/20.500.11850/563700 doi:10.3929/ethz-b-000563700 urn:isbn:https://zenodo.org/communities/reiher-research-group |
op_rights |
info:eu-repo/semantics/openAccess https://opensource.org/licenses/BSD-3-Clause BSD 3-Clause License |
op_doi |
https://doi.org/20.500.11850/56370010.3929/ethz-b-00056370010.5281/ZENODO.6984574 |
_version_ |
1782338711337304064 |