The momentum space (p-space) wave function involves of the integrals of the position space (r-space) yielded suitable information about the molecular clusters such as water clusters or any hydrogen bonding in molecules like glucose .
Because in the cause of atomic orbitals where large changes in the r-space wave function occur only the nucleus, the small “r” part of the r-space wave function contributes most significantly to the large “p” part of p-space wave-function
In the case of molecular orbitals a rapid change in the r-space of the wave function may contribute significantly to the large momentum part of the p-space of the wave function.
Those are meaning of “molecular machines and molecular electronics” and
Quantum topology is then used to create a topology phase diagram for them
I am looking for an advanced program for such calculations
Thank you