Visualizing HOMO–LUMO Localization in DNA Bases with AMSlevels + DFTB
Part 8 of our AMS Weekly Video Series
This video demonstrates how to use AMSlevels with DFTB to explore molecular orbitals in a guanine–cytosine base pair. After running a quick SCC-DFTB calculation, the MO diagram and orbital shapes are inspected, revealing that the HOMO is localized on guanine and the LUMO on cytosine. Switching from atomic to molecular fragments makes these contributions immediately clear and visually intuitive.
This episode is also a remake of a classic “Tip of the Week” video from our archive—this and many more compact, informative tips can be found in our dedicated YouTube playlist.
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