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Interfaces: Enhancing PSI4 Capabilities

PSI4’s capabilites have been expanded by interfacing with other software packages. These programs aren’t necessary for PSI4 to operate and may require additional licences, special platform capabilities, etc.

  • Interface to MRCC by M. Kállay PSI4 can drive the MRCC program of M. Kállay and J. Gauss
  • MPI4Py
  • Grimme’s dft-d3
  • MATLAB for new dft functionals

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