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The Linear Combination of Atomic Orbitals Molecular Orbital Method (usually referred to as 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.
