Welcome!¶
This website collects examples of TDA applications to Quantum Chemistry. It is a scratch repository for generating examples discussed in the TDA-QCHEM book.
Each example includes:
- inputs and run scripts for a relevant quantum chemistry software
- a short description of outputs from quantum chemistry calculations
- screenshots from TTK
- a ParaView state file that allows reproducing the figures
- a short description of outputs and analysis in TTK
- a Python code that allows reproducing the full workflow
- links to quantum chemistry software and TTK documentation
Prerequisites¶
These examples assume a default installation of DIRAC, TTK and qcten.
List of examples¶
| Name | Screenshot |
|---|---|
| The magnetically-induced current density in LiH molecule studied with the Omega function |  |