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Psi3 is an Open Source Quantum Chemistry Code designed to perform high-accuracy calculations on small and medium molecules.


  • Available Theoretical Methods
    • Hartree-Fock SCF
    • Complete and Restricted Active Space SCF (CASSCF/RASSCF)
    • Second-Order Møller-Plesset Perturbation Theory (MP2 & R12-MP2)
    • Coupled-Cluster Methods
    • Configuration Interaction
  • Geometry Optimization
  • Computation of Vibrational Frequencies
  • Calculation of One-Electron Properties


Psi3 (Version 3.4.0) can either be used serially or on Shared Memory Machines.
Click here for a serial script (e.g. on delicatearch).



All CHPC Software Documentation has been moved:

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