TURBOMOLE®

Fast and Robust Quantum Chemistry

For researchers worldwide, quantum chemical calculations are indispensable. With TURBOMOLE®, a development TURBOMOLE GmbH *, of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, we offer a very powerful, general purpose Quantum Chemistry program package for ab initio electronic structure calculations with a very wide range of applications.

TURBOMOLE features all standard and state of the art methods, a very fast DFT code for molecules and solids, excited states and spectra using DFT or Coupled Cluster methods. High accuracy calculations as well as fast and low-scaling algorithms and parallelization allow tackling systems that have been out of reach before.

Benefits

  • Up to 80% faster results
  • 25%  improvement in researcher productivity
  • Physics based computational quantum chemistry methods
  • Both State of the Art and Cutting Edge tool
  • Powerful toolbox experts and non-experts can handle
TmoleX client versions for Windows, Linux and MacOS

TURBOMOLE® - Fast and robust quantum chemistry

The graphical user interface TmoleX allows importing or building molecules, prepares and administrates TURBOMOLE jobs, submits them to remote Linux machines or clusters with or without queuing systems, visualizes and analyzes job results. The TmoleX Client version does that without including a complete TURBOMOLE installation, but serves as a full workspace to set up, submit, adminstrate and visualize jobs.

TmoleX Client, Windows64
TmoleX Client, Linux64
TmoleX Client, Mac

TURBOMOLE - Demo version for Linux, Windows and MacOS

Download and test the full TmoleX version, including TURBOMOLE, on your own system. The number of atoms that can be used for calculations is limited in the DEMO version, but all methods and properties are available. The parallel TURBOMOLE version is included and ready to be tested.

TmoleX and TURBOMOLE® DEMO version for Linux (64bit)
TmoleX and TURBOMOLE® DEMO version for Windows (64bit)
TmoleX and TURBOMOLE® DEMO version for MacOS (64bit)

Useful Links

Excited states from time-dependent density functional theory by P. Elliott, K. Burke, and F. Furche.
http://arxiv.org/abs/cond-mat/0703590
Which Density Functional should I choose? By D. Rappoport, N. R. M. Crawford, F. Furche, K. Burke.
http://www.chem.uci.edu/~kieron/dft/pubs/RCFB08.pdf
TDDFT in Chemistry and Biochemistry by Dmitrij Rappoport
Part 1: http://www.tddft.org/TDDFT2010/school/rappoport3.pdf
Part 2: http://www.tddft.org/TDDFT2010/school/rappoport4.pdf
Developing and Applying TURBOMOLE® by Florian Weigend.
http://www.chem.helsinki.fi/~sundholm/winterschool/lecture_notes_2003/FW_lecture.pdf
Beyond Hartree-Fock: MP2 and Coupled Cluster Methods for Large Systems, page 245-275. By Christof Hättig.
https://juser.fz-juelich.de/record/51139/files/NIC-Band-31.pdf

On the calculation of excited state difference densities slides by Mikael Johansson.
https://extras.csc.fi/chem/courses/tm-2010/CSC_course_140110.pdf
Introduction to TURBOMOLE by Sergio Boixo.
http://www.isi.edu/sites/default/files/users/serboixo/lecture12.pdf
Absorbtion and emission spectra of formaldehyde with TmoleX Nino Runeberg.
https://events.prace-ri.eu/event/786/attachments/840/1260/QC_Intermediate_hands-on.pdf
Hands-on sessions about DFT by Alexej Bagrets.
http://www.tkm.kit.edu/downloads/hands-on-session.1.pdf
http://www.tkm.kit.edu/downloads/hands-on-session.2.pdf
http://www.tkm.kit.edu/downloads/hands-on-session.3.pdf
http://www.tkm.kit.edu/downloads/hands-on-session.4.pdf

* TUROBOMOLE is a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH https://www.turbomole.org, since 2007.