I want to calculate the non-bonded interactions between two molwcules using CASTEP module. I copy two molecules into an empty crystal lattice. But the calculation was failed. I want to know if the CASTEP module can calculate the pair energy?
I want to calculate the non-bonded interactions between two molwcules using CASTEP module. I copy two molecules into an empty crystal lattice. But the calculation was failed. I want to know if the CASTEP module can calculate the pair energy?