Key Features

Apply state-of-the-art quantum chemical methods such as TDDFT, Coupled Cluster, MP2, DFT, Hartree-Fock, …

TURBOMOLE has been developed to provide a fast and stable code to treat molecules for industrial application. With the TUBROMOLE implementation of RI-DFT, one of the fastest DFT methods will be available at your fingertips.

Profit from full platform flexibility. TURBOMOLE supports LINUX, several UNIX variants, Windows, and MacOS in serial and parallel mode.

TURBOMOLE

is an excellent tool for large systems, and applications of all kinds, e.g. for

  • ground states
  • and excited states,

for the evaluation of

  • energies
  • gradients
  • structures (minima and transition states)
  • 2nd derivatives (geometry)
  • linear response properties

as well as first order properties and spectra such as

  • IR
  • Raman
  • UV-VIS, CD
  • NMR chemical shifts

It has outstanding speed and robustness for:

  • DFT and TD-DFT (both with and without RI)
  • (RI-)MP2 and RI-CC2
  • SCF (with and without RI)
  • high symmetry (including non-abelian point groups)
  • balanced basis sets: SV[P], TZVP[P], QZVP[P] for elements H-Rn
  • COSMO calculations for solvation effects and as input for COSMOtherm

White Paper

Hartree-Fock theory is one of the most ancient methods of computational chemistry, but at present, quantum chemical calculations on Hartree-Fock level or with hybrid density functional theory can be excessively time-consuming. Here, we compare three currently available techniques to reduce the computational demands of such calculations in terms of timing and accuracy.