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The Pros And Cons Of Quantum Chemistry

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The Pros And Cons Of Quantum Chemistry
In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO). These natural localized sets are intermediate between basis atomic orbitals (AO) and molecular orbitals (MO):
Atomic orbital → NAO → NHO → NBO → NLMO → Molecular orbital
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