MOSymmetries - Maple Help

QuantumChemistry

 MOSymmetries
 compute the molecular-orbital (MO) symmetries

 Calling Sequence MOSymmetries(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', options - (optional) equation(s) of the form option = value where option is any valid option of the chosen method

Description

 • 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.

Examples

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

Computation of the MO symmetries 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)
 >
 $\left[\begin{array}{c}{"A1"}\\ {"A1"}\\ {"A1"}\\ {"E1x"}\\ {"E1y"}\\ {"A1"}\end{array}\right]$ (2)
 >