TmoleX Features

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.

The TmoleX Client (download here) version can be used to submit jobs to a remote Linux server without having a complete TURBOMOLE installation.

Job handling / usability

  • Starting single molecule jobs locally or on a remote server
  • Starting 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
  • 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

  • Choice of all basis sets delivered with TURBOMOLE
  • Generation of molecular orbitals and automatic occupation
  • Symmetry detection
  • Hartree-Fock, DFT, MP2, TDDFT, DFT+Dispersion, SCS/SOS-MP2, CC2, SCS/SOS-CC2, CCSD, CCSD(T), RI for DFT, MP2 and CC2 calculations with automatic assignment of auxiliary basis sets
  • 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 and UV/VIS spectra calculations, population analysis, dipole moments, etc.
  • Constrained geometry optimization, scan jobs
  • Transition state search
  • Force field or semi-empirical pre-optimization of structures
  • General settings: Convergence thresholds, maximum iterations, and so on