QuantumChemistry
MODiagram
display 2D plot of the molecular-orbital (MO) energies
Calling Sequence
Parameters
Description
Examples
MODiagram(molecule, method, options)
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','RDMFunctional', 'ActiveSpaceSCF'
options
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
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.
withQuantumChemistry:
Consider the molecule hydrogen peroxide
mol≔ O, 0.7247, 0, 0, O, −0.7247, 0, 0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
mol≔O,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000
Display the MO diagram
output≔ MODiagrammol, method=HartreeFock;
See Also
MOIntegrals HartreeFock RDMFunctional DensityFunctional ActiveSpaceSCF
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