Documentation
Everything you need to run TURBOMOLE: the searchable online manual with its web tools, PDF manuals and tutorials for every recent version, and how-to guides.
Start with the online manual
Searchable, always current, and it comes with tools that set up your calculation — the structure builder and the input generator run right in your browser.
Manual
The TURBOMOLE user manual, with full-text search
manual.turbomole.org (opens in a new tab)Structure builder
Build, edit and convert structures in 3D
manual.turbomole.org/Input generator
Build a control file step by step
manual.turbomole.org/Examples
Ready-to-run input sets for typical calculations
manual.turbomole.org/riper tools
Input files for periodic DFT with riper
ripertools.turbomole.org (opens in a new tab)Basis-Set Library
def2, dhf and further basis sets and ECPs
basissets.turbomole.org (opens in a new tab)MCP endpoint New
The input generator and the structure library for chat and coding assistants that speak the Model Context Protocol: Claude, ChatGPT, Claude Code, Codex, Gemini CLI, VS Code, Cursor, LM Studio and others. They return the control file, the coordinates and the commands that run them. Free, no sign-in, nothing stored; the calculation runs on your computer.
manual.turbomole.org/Manuals as PDF
The complete manual for each version — for offline reading and for older releases.
TURBOMOLE tutorials
The tutorial that accompanies each version, as PDF.
TmoleX tutorials
Learn TmoleX, the graphical user interface of TURBOMOLE. Prefer video? Watch the tutorials.
How-to guides
Short guides for specific tasks.
- Apply COSMO in MP2 calculationsHow to include solvation effects at the MP2 level.
- Change the Hartree–Fock exchange in hybrid functionalsHow to adjust the amount of exact exchange.
- Use the periodic electrostatic embedded cluster method (PEECM)By Asbjörn M. Burow.
White papers
Background on methods and workflows.
- Accelerating Hartree–Fock exchange calculation using the TURBOMOLE program system (opens in a new tab)Different techniques for different purposes.
- Brick by brick computation of the Gibbs free energy of reaction in solution (opens in a new tab)Using quantum chemistry and COSMO-RS.
Further reading
Lectures, reviews and hands-on material on the methods in TURBOMOLE. Know a good resource? Tell us at support [at] turbomole.org.
- Excited states from time-dependent density functional theory (opens in a new tab)P. Elliott, K. Burke and F. Furche
- Which density functional should I choose? (opens in a new tab)D. Rappoport, N. R. M. Crawford, F. Furche and K. Burke
- Beyond Hartree–Fock: MP2 and coupled cluster methods for large systems (opens in a new tab)Christof Hättig
- On the calculation of excited-state difference densities (slides) (opens in a new tab)Mikael Johansson
- Hands-on sessions about DFTAlexej Bagrets · Session 1 (opens in a new tab) · Session 2 (opens in a new tab) · Session 3 (opens in a new tab) · Session 4 (opens in a new tab)