Reiher Research Group, ETH Zurich

There is a newer version of the record available.

Published May 12, 2023 | Version 5.0.0
Software Open

qcscine/readuct: Release 5.0.0

Creators

  • 1. Laboratory of Physical Chemistry, ETH Zurich

Description

Changes:

  • Avoid spin propensity calculations for calculators without spin multiplicity setting
  • Write the trajectory with the trajectory with the structures and energies optimized during the B-spline optimization to file (BSpline Task)

Files

qcscine/readuct-5.0.0.zip

Files (170.5 kB)

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md5:23e6f33b7cd20ff96a502cf36487ae94
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Additional details

Related works

Is supplement to
https://github.com/qcscine/readuct/tree/5.0.0 (URL)