abstract:Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or a lone pair on a specific atom. They can be used to relate molecular orbital calculations to simple bonding theories, and also to speed up post-Hartree–Fock electronic structure calculations by taking advantage of the local nature of electron correlation.
Anovel tri-alfunction has been employed in the calculation, itsdeterminant being composedof the localizedmolecularorbitals on the basis of the hydrogen-likefunctions.