Published June 23, 2022
| Version 4.0.0
Software
Open
qcscine/readuct: Release 4.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Add 2nd Newton trajectory scan algorithm (NT2)
- Update automatic TS mode picking to respect frequencies to some degree
- Deprecate BondOrderTask and allow bond order calculation in SinglePointTask
- Add option for spin propensity check
- Add option to optimize periodic boundaries in geometry optimization
Files
qcscine/readuct-4.0.0.zip
Files
(165.2 kB)
| Name | Size | Download all |
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md5:decbecf7c682637c3109b39ab577ece1
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/readuct/tree/4.0.0 (URL)