OpenQP Tutorials¶
Hands-on, runnable tutorials for OpenQP (Open Quantum Platform) — the MRSF-TDDFT quantum-chemistry package. Every tutorial shows the calculation in both styles: the classic input-file deck and the compact Python API.
Where the pieces fit:
| Resource | What it is |
|---|---|
| openqp | the code: the QM engine, the openqp CLI, and the packaged examples/. |
| openqp-docs | the manual: reference documentation for every method, workflow, and keyword. |
| openqp-tutorials (this book) | guided, explanatory walkthroughs — the why and how, end to end. |
Tutorials teach a workflow from motivation to result; the manual is the reference you reach for once you know what you are doing.
Install¶
pip install openqp # the QM engine + `openqp` CLI
pip install openmm # optional MM backend (needed for the QM/MM tutorials)
How to use¶
Each tutorial page walks through the physics, an annotated input deck, the
equivalent Python script, how to run both, and how to read the output. The
runnable files live next to each tutorial in its inputs/ folder. Every deck
uses a small, fast system (water, ethylene, formaldehyde) so you can iterate in
seconds.
Run a tutorial either way:
openqp <tutorial>/inputs/<deck>.inp # input-file style
python <tutorial>/inputs/<deck>.py # Python-API style
The tutorials¶
- Electronic structure — Hartree-Fock and DFT, MP2, TDDFT and TDHF, Spin-flip TDDFT, MRSF-TDDFT, UMRSF-TDDFT.
- Excited states and dynamics — Spin-orbit coupling, Conical intersections, SOC-NAMD-QMMM.
- Geometry and properties — Geometry optimization and TS, Hessians, frequencies, IR/Raman, NMR shielding, Population, moments, MRSF analysis.
- Environment — PCM/ddX solvation, ESPF QM/MM embedding.
- SCF and basis — SCF convergence and guesses, Effective core potentials.
New tutorials welcome — see the repository.