MOEnergies - Maple Help

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QuantumChemistry

 MOEnergies
 compute the molecular-orbital (MO) energies

 Calling Sequence MOEnergies(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

 • 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.

Examples

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

Computation of the MO energies of the  molecule with the Hartree-Fock method

 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)
 >
 $\left[\begin{array}{c}-25.90300609\\ -1.46136621\\ -0.575307623\\ -0.463243159\\ -0.463243159\\ 0.595265388\end{array}\right]$ (2)
 > 

 See Also