Populations - Maple Help

QuantumChemistry

 Populations
 compute the atomic-orbital populations

 Calling Sequence Populations(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

 • The Populations command computes the partial atomic charges of each atomic orbital (AO).
 • The output is an NAO x 2 Matrix where the first column contains the AO labels and the second column contains the populations.
 • The optional keyword populations can be set to "Mulliken" (default) or "Mulliken/meta-Lowdin".
 • 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 populations if they have not been previously computed by calling the method directly or indirectly through another property.

Examples

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

Consider the hydrogen fluoride molecule

 >
 ${\mathrm{mol}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)

The atomic-orbital Mulliken populations from the Hartree-Fock method are

 >
 $\left[\begin{array}{cc}{"0 H 1s"}& 0.805206136\\ {"1 F 1s"}& 1.99911669\\ {"1 F 2s"}& 1.94765791\\ {"1 F 2px"}& 2.00000000\\ {"1 F 2py"}& 2.00000000\\ {"1 F 2pz"}& 1.24801926\end{array}\right]$ (2)
 >