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Release 4.0.0
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@reiher-research-group reiher-research-group released this 23 Jun 07:04
· 4 commits to master since this release
4.0.0
73b0b26

Changes:

  • Add 2nd Newton trajectory scan algorithm (NT2)
  • Update automatic TS mode picking to respect frequencies to some degree
  • Deprecate BondOrderTask and allow bond order calculation in SinglePointTask
  • Add option for spin propensity check
  • Add option to optimize periodic boundaries in geometry optimization
Assets 2
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