Note for ab-initio calculations

Categories: Chemistry
This post contains some notes I took when learning ab-initio calculations Localized orbital (LOCA) and unitary transformation 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.

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