QuantumChemistry
Dipole
compute the dipole moment
Calling Sequence
Parameters
Description
Examples
Dipole(molecule, method, options)
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 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.
withQuantumChemistry:
The dipole moment for the hydrogen fluoride HF molecule
molecule ≔ H,0,0,0,F,0,0,0.95;
molecule≔H,0,0,0,F,0,0,0.95000000
Dipolemolecule, method=HartreeFock;
X0.Y0.Z−1.25708793
See Also
HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM Parametric2RDM ContractedSchrodinger
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