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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Bibliographic Details
Main Authors: 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
Format: Article in Journal/Newspaper
Language:English
Published: ETH Zurich 2022
Subjects:
Orca
Online Access:https://dx.doi.org/10.3929/ethz-b-000563700
http://hdl.handle.net/20.500.11850/563700
Description
Summary: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 ...

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