QuantumChemistry
Charges
compute the atomic charges of a molecule
Calling Sequence
Parameters
Description
Examples
Charges(molecule, method)
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',''RDMFunctional', 'ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI', 'MP2', 'Variational2RDM', 'Parametric2RDM', 'ContractedSchrodinger'
options
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
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.
withQuantumChemistry:
Consider the hydrogen peroxide molecule
mol≔ O, 0.7247, 0, 0, O, −0.7247, 0, 0, H, 0.8233, −0.7, −0.6676,H, −0.8233, −0.6175, 0.7446;
Compute the charges from the Hartree-Fock method
mol≔O,0.72470000,0,0,O,−0.72470000,0,0,H,0.82330000,−0.70000000,−0.66760000,H,−0.82330000,−0.61750000,0.74460000
output≔ Chargesmol, method='HartreeFock';
output≔O−0.19534739O−0.19533578H0.19534633H0.19533684
See Also
ChargesPlot HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
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