compute the molecular orbital (MO) coefficients
MOCoefficients(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','ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI','MP2', 'Variational2RDM', 'Parametric2RDM', 'ContractedSchrodinger'
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
MOCoefficients computes the molecular-orbital (MO) coefficients, The MO coefficients are the expansion coefficients that express the molecular orbitals (MOs) in terms of the atomic orbitals (AOs).
The procedure returns the MO coefficients as a Matrix where the n-th column expresses the n-th MO in terms of the AOs.
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.
Because the methods employ Maple cache tables, the procedure only computes the MO coefficients if it has not been previously computed by calling the method directly or indirectly through another property.
Computation of the MO coefficients of the hydrogen fluoride HF molecule with the Hartree-Fock method
molecule ≔ H,0,0,0,F,0,0,0.95;
output_hf ≔ MOCoefficientsmolecule, method='HartreeFock', basis=dz;
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