Linear combination of atomic orbitals molecular orbital method - Definition and Overview

The linear combination of atomic orbitals molecular orbital method (usually called the LCAO MO method) is a technique for calculating molecular orbitals in quantum chemistry. It was introduced in 1929 by Sir John Lennard-Jones.

The orbitals are expressed as linear combinations of basis functions, and the basis functions are one-electron functions centered on nuclei of the component atoms of the molecule. By minimizing the energy, an appropriate set of coefficients of the linear combinations is determined.