Charges - Maple Help

QuantumChemistry

 Charges
 compute the atomic charges of a molecule

 Calling Sequence Charges(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 Charges returns the charges of each atom based on atomic-orbital populations.
 • The output Matrix containing Natom rows and 2 columns returns the atoms as strings in the first column and the charges as floats in the second column.  The atoms are given in the order that they appear in the molecule's geometry.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):\phantom{\rule[-0.0ex]{0.0em}{0.0ex}}$

Consider the hydrogen peroxide molecule

 >

Compute the charges from 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)
 >
 $\left[\begin{array}{cc}{"O"}& -0.195347391\\ {"O"}& -0.195335781\\ {"H"}& 0.195346330\\ {"H"}& 0.195336842\end{array}\right]$ (2)
 >