AOLabels - Maple Help

QuantumChemistry

 AOLabels
 label for each atomic orbital consisting of the atomic symbol and the orbital name

 Calling Sequence AOlabels(molecule, method)

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 procedure returns the AO labels as a vector of strings where each string gives the atomic symbol and the orbital name.

Examples

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

Computation of the AO labels of  with the Hartree-Fock method:

 >
 ${\mathrm{mol}}{≔}\left[\left[{"O"}{,}{0.72470000}{,}{0}{,}{0}\right]{,}\left[{"O"}{,}{-0.72470000}{,}{0}{,}{0}\right]{,}\left[{"H"}{,}{0.82330000}{,}{-0.70000000}{,}{-0.66760000}\right]{,}\left[{"H"}{,}{-0.82330000}{,}{-0.61750000}{,}{0.74460000}\right]\right]$ (1)
 >
 ${{\mathrm{_rtable}}}_{{18446744241650331886}}$ (2)
 > $\mathrm{output}\left[1..6\right];$
 $\left[\begin{array}{c}{"0 O 1s"}\\ {"0 O 2s"}\\ {"0 O 2px"}\\ {"0 O 2py"}\\ {"0 O 2pz"}\\ {"1 O 1s"}\end{array}\right]$ (3)
 > $\mathrm{output}\left[7..12\right];$
 $\left[\begin{array}{c}{"1 O 2s"}\\ {"1 O 2px"}\\ {"1 O 2py"}\\ {"1 O 2pz"}\\ {"2 H 1s"}\\ {"3 H 1s"}\end{array}\right]$ (4)
 >