Tangram QMSetup

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QM and QM/MM calculations setup


This extension will allow you to create Gaussian input files for QM and ONIOM (QM/MM) calculations. It’s designed with simplicity in mind, but that does not mean the feature set is small:

  • Configure any QM job allowed by Gaussian
  • Customize the basis sets thanks to the included data from BSE.
  • Specify ModRedundant in Opt jobs
  • Add any custom keywords directly in the GUI
  • Set QM/MM jobs with ONIOM. The layers can be set easily with a dedicated dialog.
  • Rapidly write replicas of the input file for different conformers/frames of your system/trajectory.




  • libtangram (pip-installable)


conda install -c insilichem/label/dev -c insilichem tangram_qmsetup