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A very nice and useful feature of MacMolPlt is visualization of Orbitals.

We can see how i.e. HOMO/LUMO looks like of trans-butadiene.

In MacMolPlt we find this option under “Subwindow/Surfaces & 3D-Orbitals”

You can find out which of listed MOs are HOMO/LUMO by “Occupation #”

You also can get Electron Density or Electrostativ Potential in 2D/3D.

Examples-Geometry

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