QM MD with periodic boundary conditions

[SAcompuser]

Looking through all the NWChem supporting materials, it appears that the only way to run a QM molecular dynamics simulation in NWChem is with plane wave DFT. Am I correct in this conclusion? If not, what are the commands needed to implement PBC with theories like MP2 or DFT?

[Edoardo Aprà]

Yes, your conclusion is correct. Periodic boundary conditions are not available for methods using Gaussian basis sets. Therefore you cannot perform PBC QMD with MP2 or DFT.

[SAcompuser]

Thanks so much for clarifying Edoardo.