Natural Bond Orbitals (NBOs) are localized few-center orbitals (“few” meaning typically 1 or 2, but occasionally more) that describe the Lewis-like molecular bonding pattern of electron pairs (or of individual electrons in the open-shell case) in optimally compact form. More precisely, NBOs are an orthonormal set of localized “maximum occupancy” orbitals whose leading N/2 members (or N members in the open-shell case) give the most accurate possible Lewis-like description of the total N-electron density.
|Research Computing Server(s):||KillDevil|
Setting up your Environment and Invoking
Depending on your local computer setup, NBO can be accessed through the Research Computing server.
- Web site of NBO
- Web site of NBOView
- NBO Tutorial
- NBO-Affiliated Electronic Structure Systems and Protected Interfaces