I'm Abbey from IISER-TVM. I'm new to multiwfn and want to know the details of a particular calculation.
Actually, I have the crystal structure of a molecule and I want to calculate the dipole interaction between a particular pair of dimer from the crystal structure. I know how to create a .cube file for the transition density of the molecule using gaussian. However
I'm not sure regarding the use of the two molecules in the dimer pair for the transition density calculation using gaussian.
I want to know whether I can select a particular pair of dimer and perform such a calcualtion using multiwfn to get the transition density which can be used for further calculations?