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.
CP2K (condensed phase+gas-phase)
This tutorial demonstrates how to perform constrained DFT (CDFT) simulations with CP2K.
- In CP2K multiple cónstraints for multiple cDFT states can be utilized.
- For the cDFT weight function, CP2K can utilize Becke or Hirshfeld partitioning.
- CP2K can perform fully QM or QM/MM MD simulations with cDFT for bulk systems in gaussian plane wave formalism.
- Extensive support and documentation available at cp2k's google groups.