Supported Systems#

Crispy generates Quanty input for core-level spectroscopy calculations on a single absorbing ion. The element, charge, symmetry, experiment, and edge are chosen on the General Setup page; the combinations available there are listed below.

Absorbing Ions#

Calculations are organized by the valence shell of the absorbing ion.

Valence shell

Elements

Notes

3d

Sc – Cu

First-row transition metals.

4d

Y – Ag

Second-row transition metals.

5d

Hf – Au

Third-row transition metals.

4f

La – Yb

Lanthanides.

5f

Ac – Cf

Actinides.

The available oxidation states (charges) depend on the element and are offered in the charge selector.

Experiments and Edges#

The edges available for each valence shell and experiment:

3d transition metals

  • XAS / XPS — K (1s), L1 (2s), L2,3 (2p), M1 (3s), M2,3 (3p)

  • XES — Kα (1s2p), Kβ (1s3p)

  • RIXS — K-L2,3 (1s2p), K-M2,3 (1s3p), L2,3-M4,5 (2p3d)

4d transition metals

  • XAS — L1 (2s), L2,3 (2p), M1 (3s), M2,3 (3p), N1 (4s), N2,3 (4p)

  • XPS — the XAS edges and M4,5 (3d)

  • RIXS — L2,3-N4,5 (2p4d)

5d transition metals

  • XAS — L1 (2s), L2,3 (2p), M1 (3s), M2,3 (3p), N1 (4s), N2,3 (4p), O1 (5s), O2,3 (5p)

  • XPS — the XAS edges and M4,5 (3d), N4,5 (4d)

  • RIXS — L2,3-O4,5 (2p5d)

4f lanthanides

  • XAS / XPS — L2,3 (2p), M2,3 (3p), M4,5 (3d), N2,3 (4p), N4,5 (4d)

  • RIXS — L2,3-M4,5 (2p3d), L2,3-N4,5 (2p4d), M4,5-N6,7 (3d4f)

5f actinides

  • XAS / XPS — L2,3 (2p), M2,3 (3p), M4,5 (3d), N2,3 (4p), N4,5 (4d)

  • RIXS — L2,3-M4,5 (2p3d), L2,3-N4,5 (2p4d), M4,5-O6,7 (3d5f)

Point-Group Symmetries#

The local symmetry of the absorbing site can be one of:

Oh, Td, D4h, D3h, D3d, C3v.

Each fixes the crystal-field splitting and the parameters exposed in the Crystal Field term. The orientation conventions (how the x, y, z axes are attached to the symmetry elements) and the splitting for every geometry are documented in Symmetry, the crystal field, and the choice of axes.

Hamiltonian Terms#

Depending on the ion and symmetry, the following terms can be enabled in the Hamiltonian Setup:

  • Atomic — Slater integrals (Fk, Gk) and spin-orbit coupling (always available).

  • Crystal Field — the point-group crystal field (always available).

  • Ligands Hybridization (LMCT / MLCT) — charge-transfer with a ligand shell; available for Oh and D4h in the d block and Oh in the f block.

  • 3d–4p Hybridization — for the K (1s) pre-edge in the non-centrosymmetric Td and C3v d-block cases.

  • Magnetic Field and Exchange Field — always available.