compute the molecular-orbital (MO) symmetries
MOSymmetries(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
MOSymmetries computes the orbital symmetries of the molecular orbitals (MOs).
The procedure returns the MO symmetries as a Vector whose n-th element gives the symmetry of the n-th MO.
The default method is 'HartreeFock' method whose correlation energy is 0.
The result depends upon the chosen method and point-group symmetry.
Because the methods employ Maple remember tables, the procedure only computes the MO symmetries if they have not been previously computed by calling the method directly or indirectly through another property.
Computation of the MO symmetries of the hydrogen fluoride HF molecule with the Hartree-Fock method
molecule ≔ H,0,0,0,F,0,0,0.95;
output_hf ≔ MOSymmetriesmolecule, method='HartreeFock', symmetry=true;
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