Scientific Application – NBO


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
Default Version: 5.0
Installed Version(s): 5.0

Setting up your Environment and Invoking

Depending on your local computer setup, NBO can be accessed through the Research Computing server.


Additional Help

Research Computing home page