Why Is Quantum Chemistry So Complicated?

The myriad tools of quantum chemistry are now widely used by a diverse community of chemists, biologists, physicists, and material scientists. The large number of methods (e.g., Hartree–Fock, density functional theory, configuration interaction, perturbation theory, coupled-clusters, equations of motion, Green's functions, and more) and the multitude of atomic orbital basis sets often give rise to consternation and confusion. In this Perspective, I explain why quantum chemistry has so many different methods and why researchers should understand their relative strengths and weaknesses. I explain how chemistry's use of orbitals and the need for wave functions to be antisymmetric causes computational-effort scaling proportional to the cube or higher power of the number of orbitals. I also illustrate how the fact that the Schrödinger equation's energies are extensive makes it difficult to extract intensive properties such as bond and excitation energies, ionization potentials, and electron affinities.