Program Package For Electronic Structure Calculations

Features at a Glance

  1. All standard and state of the art methods for ground state calculations
    1. very fast molecular and periodic DFT codes
    2. very efficient Coupled-Cluster-F12 implementation
  2. Excited state calculations at different levels (full RPA, TDDFT, ADC(2), CC2, …)
  3. Many unique functionalities for excited states at the DFT and CC2 level
  4. Broad support for symmetry and relativistic effects
  5. Structure optimizations and molecular dynamics calculations
  6. Various properties and spectra
  7. Fast and reliable code
  8. Parallel version for all kind of jobs


Load the TurboMole module to use this package, as follows:

# older versions may be available as well
module load turbomole/7.4

jobex [parameters]