Excited States and Nonadiabatic Dynamics: Glossary

Class locations change from day to day

Open On Demand system is very convenient way for file transfer and running jobs - either in terminal or via GUI

Get your projects going ASAP, win prizes

Fill in the required forms before the workshop ends

If sending forms, do not send the forms via UB mail, use Slack

ChemML capabilities can be taught as a connected stack: data -> representation -> modeling -> optimization -> explainability

A two-demo format separates breadth (capabilities) from depth (full workflow)

Precomputed artifacts support comparison when AutoML runtime is limited

Run the PySCF/Prism examples from a terminal where the correct environment is activated.

Most examples are available directly on CCR in the shared examples directory.

PySCF can also be installed locally with pip or conda, while Prism is installed by cloning the repository and adding it to PYTHONPATH.

The tutorials form a method ladder from CIS/TDA and TD-DFT to ADC, EOM-CCSD, CASSCF, NEVPT2, spin-orbit NEVPT2, and MR-ADC.

TBD

Conical intersections are the funnels of nonadiabatic dynamics; describing them needs multireference methods.

AIMS represents the nuclear wavepacket with traveling Gaussians that spawn near strong coupling.

OpenMolcas supplies the on-the-fly electronic structure; PySpawn drives the spawning dynamics.