Tutorial 11: Spin Coupling in Fe4S4 Cluster
This tutorial will help you to:
- build the structure of iron-sulfur cubane,
- control the spin coupling in multicenter radical systems in two different ways (SpinFlip and ModifyStartPotential),
- tweak the SCF convergence in the iron-sulfur cubane case,
- visualize the distribution of spin densities in 3D.
NOTE: Some key shortcuts used are platform specific. For example, 'Ctrl-Z' and'Ctrl-S' apply for Linux/Windows;
for Mac these have to be changed to 'Cmd-Z' and 'Cmd-S'.
Step 1: Create and pre-optimize the Fe4S4 cubane model
Step 2: Obtain the solution for the high-spin (HS) state of the cubane
Step 3: Couple the spins in Fe4S4 using the SpinFlip option
Step 4: Coupling the spins using the ModifyStartPotential option
Step 5: View the spin density of the broken symmetry (BS) solutions
