Reiher Research Group, ETH Zurich

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Published May 12, 2023 | Version 8.0.0
Software Open

qcscine/utilities: Release 8.0.0

Authors/Creators

  • 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)