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Release 9.0.0
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@reiher-research-group reiher-research-group released this 20 Nov 09:53
· 1 commit to master since this release
9.0.0
8c6c5bf

Changes:

  • Enable calculation of 57-Fe Mössbauer parameters with Orca.
  • Enable DLPNO-CCSD(T)-F12 calculations with Orca.
  • Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path
    environment variable).
    • Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)]
  • Added transition state optimizer for QM/MM
  • Molecular trajectories in the PDB file format can now be read.
  • Improve support for compilation on Windows (MSVC)
  • Update address in license
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