8000 Release Release 1.6.3 · qcserenity/serenity · GitHub
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Release 1.6.3

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@TalpaE TalpaE released this 29 Apr 12:38
1.6.3
58cbe03

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)
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