What free quantum chemistry packages that have constrained DFT (CDFT) implemented? A google search does not reveal anything, perhaps there may exist a better resource to find the packages.


1 Answer 1


CP2K (condensed phase+gas-phase)

This tutorial demonstrates how to perform constrained DFT (CDFT) simulations with CP2K.

  1. In CP2K multiple cónstraints for multiple cDFT states can be utilized.
  2. For the cDFT weight function, CP2K can utilize Becke or Hirshfeld partitioning.
  3. CP2K can perform fully QM or QM/MM MD simulations with cDFT for bulk systems in gaussian plane wave formalism.
  4. Extensive support and documentation available at cp2k's google groups.

Example publications: 1, 2, 3

  • 2
    $\begingroup$ +1. But I do prefer if you follow this policy: mattermodeling.meta.stackexchange.com/a/126/5. Please focus on one of CP2K or NWChem and give someone else a chance at explaining the other one. More detail would certainly be needed, than just giving the name of the code and nothing else. See my answers discussed in that Meta post. $\endgroup$ Aug 3, 2020 at 22:58
  • 3
    $\begingroup$ Agreed. If you break this into two answers with more details (e.g. example input or extra commentary) I'd be happy to upvote both. $\endgroup$
    – Cody Aldaz
    Aug 3, 2020 at 23:02
  • 1
    $\begingroup$ While it is in principle allowed (to answer twice on the same question), I would discourage it. Otherwise we may find people answering 10 times on the one-topic-per-answer tag, and it will become a bit like a circus. Thank you for adding more details about CP2K! $\endgroup$ Aug 3, 2020 at 23:32

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .