Visualizing Natural Bond Orbitals

This video shows how to (i) use hybrid DFT to get a high quality wavefunction for the water molecule, (ii) use the latter wavefunction as input for a natural bond orbital (NBO) calculation, and (iii) visualize the electron bond pairs and lone pairs using the program Jmol.

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2013/03/05 ccclabmit   Share on Facebook

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