QcSerenity-Devs
Published April 29, 2025 | Version 1.6.3
Software Open

qcserenity/serenity: Release 1.6.3

Authors/Creators

  • 1. ROR icon Freie Universität Berlin
  • 2. ROR icon University of Münster
  • 3. ROR icon Universität Hamburg

Description

Release 1.6.3 (29.04.2025)

Functionalities

  • Made spin symmetry breaking for unrestricted initial guesses an input switch (Anton Rikus)
  • CC2/ADC(2) transition dipole moments and FDE couplings are now written to disk (Anton Rikus)

Bug Fixes

  • Made uncoupledSubspace keyword of the LRSCFTask work with CC2/ADC(2) (Anton Rikus)
  • Fixed incorrect determination of the number of core orbitals (Moritz Bensberg)

Technical Features

  • Replaced Lapack as Eigen backend in Python wheels by oneAPI MKL (Anton Rikus)
  • couple.py script cleanup, accessible from Python submodule qcserenity.serenipy (Anton Rikus)
  • Global print levels, FXDTask results and LRSCFTask couplings Python-accessible (Anton Rikus)

Files

qcserenity/serenity-1.6.3.zip

Files (24.5 MB)

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md5:23e13f2d9f34eccf0cecee32239549f6
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Additional details

Related works

Is supplement to
Software: https://github.com/qcserenity/serenity/tree/1.6.3 (URL)

Software

Repository URL
https://github.com/qcserenity/serenity