  Simulating a quantum system is more efficient on a quantum computer than on a
classical computer. The time required for solving the Schr\"odinger equation to
obtain molecular energies has been demonstrated to scale polynomially with
system size on a quantum computer, in contrast to the well-known result of
exponential scaling on a classical computer. In this paper, we present a
quantum algorithm to obtain the energy spectrum of molecular systems based on
the multi-configurational self-consistent field (MCSCF) wave function. By using
a MCSCF wave function as the initial guess, the excited states are accessible;
Entire potential energy surfaces of molecules can be studied more efficiently
than if the simpler Hartree-Fock guess was employed. We show that a small
increase of the MCSCF space can dramatically increase the success probability
of the quantum algorithm, even in regions of the potential energy surface that
are far from the equilibrium geometry. For the treatment of larger systems, a
multi-reference configuration interaction approach is suggested. We demonstrate
that such an algorithm can be used to obtain the energy spectrum of the water
molecule.
