 MOCoefficients - Maple Help

QuantumChemistry

 MOCoefficients
 compute the molecular orbital (MO) coefficients Calling Sequence MOCoefficients(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

 • 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. Examples

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

Computation of the MO coefficients 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)
 >
 ${{\mathrm{_rtable}}}_{{18446744248211277574}}$ (2)
 > $\mathrm{output_hf}\left[1..4,1..4\right];$
 $\left[\begin{array}{cccc}-0.00000853& 0.123334113& -0.282669178& 0.000000000\\ -0.00014006& 0.00302322795& -0.0948184716& 0.000000000\\ 0.579914265& -0.141056805& -0.0363750915& 0.000000000\\ 0.462182604& -0.193560011& -0.0499510009& 0.000000000\end{array}\right]$ (3)
 >