Reiher Research Group, ETH Zurich

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Published November 20, 2023 | Version 9.0.0
Software Open

qcscine/utilities: Release 9.0.0

Authors/Creators

  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich

Description

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

Files

qcscine/utilities-9.0.0.zip

Files (3.7 MB)

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Additional details

Related works

Is supplement to
Software: https://github.com/qcscine/utilities/tree/9.0.0 (URL)