compute the molecular-orbital (MO) energies
MOEnergies(molecule, method, options)
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
(optional) method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional','ActiveSpaceSCF'
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
MOEnergies computes the energies of the molecular orbitals (MOs).
The procedure returns the MO energies as a Vector whose n-th element gives the energy of the n-th MO.
The default method is 'HartreeFock' method whose correlation energy is 0.
The result depends upon the chosen molecule, method, and basis set among other options such as charge, spin, and symmetry.
The command only works with methods that return MO energies.
Because the methods employ Maple remember tables, the procedure only computes the MO energies if they have not been previously computed by calling the method directly or indirectly through another property.
Computation of the MO energies of the hydrogen fluoride HF molecule with the Hartree-Fock method
molecule ≔ H,0,0,0,F,0,0,0.95;
output_hf ≔ MOEnergiesmolecule, method='HartreeFock';
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