Quantum Chemistry

TURBOMOLE is a powerful general purpose quantum chemistry program package featuring state-of-the-art electronic structure methods. It covers a wide range of research areas from both academia and industry. Incorporating more than 25 years of development, TURBOMOLE has become a standard package and a valuable tool for chemists, physicists and engineers worldwide. 

See also the TURBOMOLE main page.

  • Focus on real world applications
  • Superior speed and robustness
  • Highly efficient state-of-the-art methods such as
    DFT, MP2, Coupled-Cluster
  • Optimized for all kinds of hardware ranging from
    notebooks to  highly parallel clusters
  • Excited states using TDDFT or CC2
  • Easy to use via the graphical user interface TmoleX

Designed for applications

Its superior speed and robustness make TURBOMOLE an excellent tool for large systems and applications of all kinds, no matter whether used for standard organic or inorganic chemistry (including transition metals), catalysis, biochemistry, nano sciences, optical properties and much more.

As a result, TURBOMOLE has been the work horse for quantum chemical calculations in many chemical companies for more than a decade.

TURBOMOLE and COSMOtherm

TURBOMOLE generates COSMO files as input for COSMOtherm to tackle solution thermodynamics. Several shortcuts and adjustments ensure optimal cooperation between COSMOtherm, TURBOMOLE and COSMOconf to get the best results with minimum effort.
In addition, COSMOtherm is the perfect choice to bring quantum chemistry into solution. By providing free energies of solvation, chemical reactions can be transferred from the quantum chemical gas phase state to the desired fluid phase.

Ground state chemistry

TURBOMOLE allows state-of-the-art applications in all fields of chemistry using highly efficient implementations of DFT, MP2 and Coupled Cluster methods. Relativistic spin-orbit coupling effects and recent developments such as DFT+Dispersion or explicitly correlated F12 methods for high accuracy applications can be used.

Crambin (645 atoms), SV(P) basis (5500 functions), BP86, MARI-J, DFT-D3 takes just minutes on a modern CPU for energy and gradient calculations

Excited states / photochemistry

One of the key features of TURBOMOLE is its efficient treatment of excited states. You can perform geometry optimizations with analytical gradients at the TDDFT and CC2 levels of theory. These levels allow the user to apply two different branches of quantum chemistry and therefore to check the validity and stability of the methods for the given problem.

UV/Vis and CD spectra can be calculated with both methods.

The UV/Vis spectrum of free-base porphyrin using RI-CC2

Properties

A large number of properties are available for calculation in TURBOMOLE, such as IR- and Raman spectra, NMR chemical shielding, UV/Vis and CD spectra, ESP fits or population analysis. Using the graphical interface of TmoleX, you can visualize and plot orbitals, densities and many other properties.

TmoleX

A graphical user interface, capable of building molecules, setting up and running calculations on local or remote systems, as well as visualizing and combining results, is included in the TURBOMOLE distribution. In particular, the possibility to work on your desktop system while running many jobs on remote systems simplifies the usage of TURBOMOLE and makes it a very efficient tool for your daily work.

Parallel out of the box

The parallel TURBOMOLE version is based on the already extremely fast serial code using standard parallelization schemes. This allows parallel calculation of almost all properties and methods, including ground and excited state optimizations, spectra at TDDFT and CC2 level, as well as analytical second derivatives. Calculations run on either multi-core systems or on clusters using standard MPI, exploiting fast interconnects such as Infiniband without the need for additional software.

Conformation generator

COSMOconf is a tool for the automatic generation of the relevant conformations in gas phase and solution. Its features a unique approach to reducing the vast amount of possible conformations to just a handful of relevant structures which represent the compound of interest in polar and nonpolar solvents. This and its full configurability make it a powerful tool for searching conformations in solution and gas phase.

More information on COSMOconf