Akm parameters for D3 (or other unusual) point group
asked by Maximilian Kusch (2023/01/30 14:46)
Dear all,
I am trying to implement a D3 crystal field, but the function PotentialExpandedOnClm seems not to have that. Is that possible and is there another way to extract these parameters?
Thank you for your help! Maximilian
Answers
Dear Maximilian Kusch,
Indeed the function PotentialExpandedOnClm is only implemented for a few high symmetry groups in standard orientations. While implementing the lower symmetries I noticed that one does not only need functions for the 32 some point groups, but for each point group also in different orientations. For groups where the d or f orbitals have several states belonging to the same irreducible representation the input became quite arbitrary and non-intuitive.
The alternative you can find here: https://www.quanty.org/physics_chemistry/point_groups You first need to select a point group For example https://www.quanty.org/physics_chemistry/point_groups/d3d For a given group you then need to select an orientation / setting. The website shows in pictures what the symmetry axis in x, y, and z coordinates are For example the D3d group with the C3 axis in the z direction and one of the C2 axis in the x direction https://www.quanty.org/physics_chemistry/point_groups/d3d/orientation_zx When you scroll down you find a section potentials for d orbitals (or potentials for f orbitals). If you expand this you find the input you can use in Quanty For the d orbitals
The definitions of the parameters you can find on the website where you also find the expansion.
Hope this helps. Best wishes, Maurits