Published May 12, 2023
| Version 8.0.0
Software
Open
qcscine/utilities: Release 8.0.0
Creators
- Baiardi, Alberto1
- Bensberg, Moritz1
- Bosia, Francesco1
- Brunken, Christoph1
- Csizi, Katja-Sophia1
- Feldmann, Robin1
- Glaser, Nina1
- Grimmel, Stephanie A.1
- Gugler, Stefan1
- Haag, Moritz P.1
- Heuer, Michael A.1
- Müller, Charlotte H.1
- Polonius, Severin1
- Simm, Gregor N.1
- Sobez, Jan-Grimo1
- Steiner, Miguel1
- Türtscher, Paul L.1
- Unsleber, Jan P.1
- Vaucher, Alain C.1
- Weymuth, Thomas1
- Reiher, Markus1
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Turbomole calculator can now calculate Hessians numerically.
- The DFT grid for the Turbomole calculator can now be varied.
- The cavity construction for implicit solvation with the Turbomole calculator can now be modified by setting the points and segments per atom.
- Update Calculator interface helpers to accommodate pure Python3 Calculators.
- Added distortion of structure along a set of vibrational mode(s) and harmonic inversion point calculation.
- Changed Python state definition of ValueCollection to avoid faulty state for empty ValueCollections.
Files
qcscine/utilities-8.0.0.zip
Files
(3.2 MB)
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md5:2be8eff3b0b5d655f2a4cae4e2b74668
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/utilities/tree/8.0.0 (URL)