TURBOMOLE®

TURBOMOLE pioneered the development of quantum chemistry methods to accurately model real life applications with acceptable computational cost.

A parallel MPI version of the most important modules was implemented in the mid-90s on an IBM RS6000 cluster. The extremely efficient serial code was parallelized to gain a reasonable speedup on a limited number of CPUs, and was extended to run on a massively parallel system later on.

A simple-to-use new parallelization for SMP and multi-core systems has been developed in recent years, which enables low run times on typical and cheap standard PCs as well as on high-performance NUMA systems with hundreds of CPUs.

A  list of some typical runs on a modern PC running a standard Linux distribution which covers some of the most frequently used tasks can be downloaded HERE

TmoleX is our easy to use graphical user interface to quickly handle TURBOMOLE calculations. While quantum chemistry suites have traditionally been developed for a command line or script based use (aiming at power users), TmoleX allows you to do quantum chemistry after a few minutes of introduction. It is the perfect tool for occasional TURBOMOLE use.

Job handling / usability

• Start single molecule jobs locally or on a remote server
• Start multi molecule batch jobs locally and remotely. A defined standard calculation procedure (job template) will be used for all molecules.
• Define and modify job templates (basis set, method, kind of job, etc.) for later use with single molecule jobs or batch jobs.
• Simple built-in queuing system for local and remote jobs. By defining the number of usable CPUs, TmoleX will submit jobs until all allowed CPUs are put to work. Further jobs will be queued to wait for free CPUs.
  
  

Import / Export and visualization

• Import from many common file formats including: .xyz, sdf, ml2, mol2, pdb, .chem3d and specialized file formats: .car., arc, .cosmo, .energy, coord, .cml or .cif for crystal structures
• Export to .xyz, sdf, ml2, pdb, .chem3d, .cosmo, .energy, coord, .cml
• Generate 3D structures from SMILES for life science applications
• Integrated molecular builder
• Export of MOs to WFN, molden, and AOMix
  
  

Methods and tools

• For molecules select between the methods Hartree-Fock, DFT, MP2, TDDFT, DFT+D3, DFT+D4, SCS/SOS-MP2, CC2, SCS/SOS-CC2, CCSD, CCSD(T), RI-RPA, PNO-CCSD(T), AM1, PM6, GFN2-xTB 
• For crystals of 3D, 2D or 1D periodicity use DFT for geometry optimizations, optimization of the cell parameters, band structures or density of states. Hybrid functionals are available for single-point energies.
• Choice of all basis sets delivered with TURBOMOLE
• Generation of molecular orbitals and automatic occupation
• Symmetry detection 
• RI for DFT, MP2 and CC2 calculations with automatic assignment of auxiliary basis sets
• PNO for MP2, CCSD and CCSD(T) calculations
• Ground state and excited state single-point calculations and geometry optimizations
• Continuum solvation for DFT and HF single points and geometry optimizations
• Vibrational frequencies, NMR shielding, UV/VIS and VCD spectra calculations, color prediction, population analysis, dipole moments, etc.
• Fukui indices and functions, oxidation/reduction potential, Electron Affinity(EA)/Ionization Energy(IE), ESP fits
• Constrained geometry optimization, scan jobs
• Transition state search, reaction path sampling, DRC/IRC
• Force field or semi-empirical pre-optimization of structures
• General settings: Convergence thresholds, maximum iterations, and so on

A DEMO version of TURBOMOLE, including the graphical user interface TmoleX is available for download:

• TURBOMOLE DEMO for Linux
• TURBOMOLE DEMO for Windows
• TURBOMOLE DEMO for MacOS

The documentation can be found in the Resource center or in the following links:

• TURBOMOLE Documentation
• TmoleX User Guide
• Pre- and Post- Processing Tools, add-ons and more are listed here