display the atomic charges of a molecule
ChargesPlot(molecule, method, options)
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
(optional) method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional','ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI', 'MP2', 'Variational2RDM', 'Parametric2RDM','ContractedSchrodinger'
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
The procedure ChargesPlot displays the charges of each atom based on atomic-orbital populations.
Colors of the atoms in a ball-and-stick model convey the charges of the atoms.
Positive charges in the range from 0 to 0.4 are indicated by shades of red, changing from white at 0 to dark red at 0.4.
Negative charges in the range from 0 to -0.4 are indicated by shades of blue, changing from white at 0 to dark blue at -0.4.
Consider the hydrogen peroxide molecule
mol≔ O, 0.7247, 0.0, 0.0, O, −0.7247, 0.0, 0.0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
Plot the atomic charges
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