Tutorial 6: TlH (thallium hydride) Spin-Orbit Coupling
This tutorial consists of several steps:
- TlH spin-orbit fragment analysis
- Separate calculations for Tl and H
- Visualization of the energy diagram
- Visualization of spinors
- Calculate the atomization energy
Step 2. Set calculation options
Step 3: Run your calculation
Step 4. Results of the calculation
TlH energy diagram
Visualization of spinors
Step 5. Calculate the atomization energy including spin-orbit coupling
The Tl atom
The H atom
TlH atomization energy
