The NBO website provides additional tutorials, sample input and output for main program keywords, and explanatory background and bibliographic material to supplement this Manual.
The NBO program performs the analysis of a many-electron molecular wavefunction in terms of
NBO analysis is based on a method for optimally transforming a given wave function into localized
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Plot files of NBO program (.31~.40): The main purpose of supporting these file types is for visualizing
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Half of the NbO 6 octahedra undergo puckering distortion. The compressed bonds are marked with blue arrows. (b) The site-projected Nb 4d states for high magnetization (top panel) and low magnetization...
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