Published August 12, 2022
| Version 2.1.0
Software
Open
qcscine/chemoton: Release 2.1.0
Authors/Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Introduce Flasks to the reaction networks (aggregates of stable non-bonded complexes)
- Elementary-step gear that uses the current minimum-energy conformer for reaction trial generation.
- Added a gear that sets up kinetic modeling jobs.
- Allow the refinement of a subset of elementary steps per reaction. The subset is given through an energy cut-off above the lowest lying transition state.
- Introduce possibility to efficiently explore barrierless dissociations.
Files
qcscine/chemoton-2.1.0.zip
Files
(413.5 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/chemoton/tree/2.1.0 (URL)