Dear all,

I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase.

My question is that PBC calculations meant for crystal like structures which possess CIF files or any kind of materials' (organic, inorganic, polymers, metal oxides, crystals) calculations in solid phase instead of gas phase.

Can anyone kindly give me more clarity in this regard. Also I request you to suggest me some references. I have seen the PBC calculations manual, but still many more things are unexplored.