TURBOMOLE manual
v8.0

TURBOMOLE 8.0 manual

Program package for ab initio electronic structure calculations. This is the user manual for TURBOMOLE version 8.0 — searchable, with example inputs and tools to set up your own calculation: the structure tool converts and symmetry-checks your geometry, the interactive input generator then builds the matching input file.

Search

Full-text and keyword search — try $dft, ricc2, cosmo.

Keyword index

Every control-file keyword, A–Z.

Examples

Ready-to-run input sets for typical calculations.

Structure tool

Convert XYZ/PDB/POSCAR to coord, view in 3D, detect the point group.

Input generator

Build a control file step by step.

riper tools

Toolbox for periodic DFT calculations with riper.

Preparing a calculation? Work left to right: start with the Structure tool to turn your geometry into a TURBOMOLE coord file (and check or clean up its symmetry), then move to the Input generator to build the matching control file — the structure and its point group carry over automatically.

Table of contents

  1. 1 Preface and General Information
  2. 2 Installation of Turbomole
  3. 3 How to Run Turbomole
  4. 4 Preparing your input file with Define
  5. 5 Calculation of Molecular Structure and Ab Initio Molecular Dynamics
  6. 6 Hartree–Fock and DFT Calculations for Molecular Systems
  7. 7 DFT Calculations for Periodic Systems
  8. 8 Hartree–Fock and DFT Response Calculations: Stability, Dynamic Response Properties, and Excited States
  9. 9 Second-order Møller–Plesset Perturbation Theory
  10. 10 Second-Order Approximate Coupled-Cluster (CC2) Calculations
  11. 11 CCSD, CCSD(F12*) and CCSD(T) calculations
  12. 12 PNO-based CCSD and CCSD(T) calculations
  13. 13 Random Phase Approximation and Beyond: Energy and First-Order Properties
  14. 14 Many body perturbation theory in the GW approximation
  15. 15 Calculation of Vibrational Frequencies and Vibrational Spectra
  16. 16 First order electron-vibration coupling
  17. 17 Calculation of NMR Shieldings and Couplings
  18. 18 EPR Properties
  19. 19 Calculation of Paramagnetic NMR Shieldings and Shifts
  20. 20 Mössbauer Properties
  21. 21 Embedding and Solvation Effects
  22. 22 Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
  23. 23 Orbital Dependent Kohn-Sham Density Functional Theory
  24. 24 Vibronic absorption and emission spectra
  25. 25 Keywords in the control file
  26. 26 Sample control files
  27. 27 The Perl-based Test Suite Structure