Published August 12, 2022
| Version 1.1.0
Software
Open
qcscine/puffin: Release 1.1.0
Authors/Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
-
Support for stable intermediate complexes and barrier-less reactions
- Strongly interacting complexes containing multiple structures are now saved in the database.
- Spontaneous barrier-less associations detected during reaction probing are now considered barrier-less reactions.
- Uphill barrier-less dissociations may be probed.
- All structures visited during reaction probing may be saved in the database if required.
-
New jobs:
- Elementary step refinement starting from a previously optimized transition state
- Conceptual DFT property calculation
- QM/MM force calculation
- Barrier-less dissociation probing
- New interfaced programs:
- SCINE Swoose
Files
qcscine/puffin-1.1.0.zip
Files
(309.7 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/puffin/tree/1.1.0 (URL)