MODiagram - Maple Help

QuantumChemistry

 MODiagram
 display 2D plot of the molecular-orbital (MO) energies

 Calling Sequence MODiagram(molecule, method, options)

Parameters

 molecule - list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates method - (optional)  method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional',$'\mathrm{ActiveSpaceSCF}'$ options - (optional) equation(s) of the form option = value where option is any valid option of the chosen method

Description

 • The MODiagram command display 2D plot of the molecular-orbital (MO) energies.
 • Each MO energy is displayed as a horizontal line.
 • Energies corresponding to occupied MOs are colored blue, and energies corresponding to unoccupied MOs are colored red.
 • The keyword bandwidth changes the energy bandwidth around the HOMO-LUMO gap that is displayed. Default is 1.2 a.u.
 • The command only works with methods that return MO energies.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

Consider the molecule hydrogen peroxide

 >
 ${\mathrm{mol}}{≔}\left[\left[{"O"}{,}{0.72470000}{,}{0}{,}{0}\right]{,}\left[{"O"}{,}{-0.72470000}{,}{0}{,}{0}\right]{,}\left[{"H"}{,}{0.82330000}{,}{-0.70000000}{,}{-0.66760000}\right]{,}\left[{"H"}{,}{-0.82330000}{,}{-0.61750000}{,}{0.74460000}\right]\right]$ (1)

Display the MO diagram

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