Skip to main content

For questions relating to quantum chemistry using wavefunction-based methods and solving the Schrödinger equation.

Ab initio is a Latin term meaning "from the beginning," and in chemistry refers to quantum chemical methods using wave functions ($\psi$) and solving the Schrödinger equation (see ab initio quantum chemistry methods on Wikipedia).

Such methods intend to use no approximations and have the advantage that they can be made to converge to the exact solution, when all approximations are sufficiently small in magnitude and when the finite set of basis functions tends toward the limit of a complete set.