In order to run MDET simulations one has to provide a “.bas” file which contains the positions of different atoms. Inorder to get accurate results, One has to optimize the structure. Since MDET is a quantum simulation, It is better to have an ensemble of different initial points. Inorder to assemble an ensemble one can run a ground state Molecular Dynamics on the optimized structure for some amount of step. Now each of the MD steps can be used as an initial point in MDET simulation, which one can choose from these MD steps using a random python script. Since the MDET is been written for McWeda the MD part should be ran as McWeda, or itheory_xc=2.