Natural Bond Orbitals (NBO) visualization

This is the second post on a series which will try to address common technical questions in computational chemistry that recursively appear on the CCL. The Natural Bond Orbitals analysis is a powerful tool in population analysis calculations which is more robust than the traditional Mulliken approach, if for no better reason because its almost insensitive to the change of basis set while Mulliken’s P.A. is highly sensitive to basis set effects.