Dipole - Maple Help

QuantumChemistry

 Dipole
 compute the dipole moment

 Calling Sequence Dipole(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 Dipole command computes the ground-state electric dipole moment in units of debye.
 • The output 3 x 2 Matrix contains the strings "X", "Y", and "Z" in the first column and the x-, y-, and z-components of the dipole moment in the second column.

Examples

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

The dipole moment for the  molecule

 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)
 >
 $\left[\begin{array}{cc}{"X"}& 0.000000000\\ {"Y"}& 0.000000000\\ {"Z"}& -1.25708793\end{array}\right]$ (2)
 >