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documentation:language_reference:functions:potentialexpandedonclm [2018/01/10 23:20] Maurits W. Haverkortdocumentation:language_reference:functions:potentialexpandedonclm [2018/01/11 08:23] Maurits W. Haverkort
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 Given the onsite energies of the orbitals of all possible irreducible representations a potential expanded on renormalised Spherical Harmonics is created.  Given the onsite energies of the orbitals of all possible irreducible representations a potential expanded on renormalised Spherical Harmonics is created. 
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 +Within crystal field or ligand field theory it is common practice to expand a potential on Spherical Harmonics. A potential expanded as such can be used to create a crystal field operator with the function NewOperator("C", ...). For more information see the documentation of the crystal field [[documentation:standard_operators:crystal_field|operator]]. 
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-Within crystal field or ligand field theory it is common practice to expand a potential on Spherical Harmonics. A potential expanded as such can be used to create a crystal field operator with the function NewOperator("C", ...). For more information see the documentation of the crystal field [[documentation:standard_operators:crystal_field|operator]]+The following example creates a potential expanded on renormalised spherical Harmonics for different point-groups and prints the expansion as well as the Hamiltonian for an pd and f shell that arises from this potentialThe energies of the orbitals of a given irreducible representation are set to arbitrary values. 
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 +The example firstly defines three functions (for the p, d and f shell), that given a potential expanded on spherical harmonics print this potential, create an Hamiltonian on the basis of Spherical Harmonics and creates the Hamiltonian on a basis of Kubic Harmonics. The crystal field Hamiltonians are printed as a matrix, the basis functions used for this matrix are printed above the matrix
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