A (non-exhaustive) list of free quantum chemical software. Contact Andy if you would like something added to this list

  • CP2K – A code designed to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such DFT using a mixed Gaussian and plane wave approach along with and classical pair and many-body potentials.
  • Molcas@UU – An official distribution of the Molcas code, hosted by Uppsala University, provided exclusively in precompiled form, free of charge for academic users. Molcas is focussed on multiconfigurational methods with applications typically connected to the treatment of highly degenerate states.
  • ORCA – A  flexible, efficient tool with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of methods ranging from semiempirical methods to DFT to multireference correlated ab initio methods.
  • DALTON – A code providing extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.
  • DIRAC – A code designed to compute molecular properties using relativistic quantum chemical methods. Named after P.A.M. Dirac, the ‘father’ of relativistic electronic structure theory.



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