TmoleX
A Graphical User Interface for TURBOMOLE
TmoleX 3.0 version
TmoleX 3.0 Client (free download)
COSMOlogic provides a graphical user interface for TURBOMOLE, TmoleX 3.0, as a cost-free add on for the Windows,
Linux and MacOS X version of TURBOMOLE 6.2.
New features of TmoleX 3.0:
- the molecule builder has been re-engineered
- MOPAC7 is included as a pre-optimizer
- the job type selection has been laid out results oriented
- a visualization of spectra has been implemented
- new way of how to define and run PES scan jobs
- more features of TURBOMOLE can be used now
TmoleX features:
- Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc,
- Graphical visualization of molecular structure, including movies of gradients and vibrational frequencies,
- Choice of all basis sets that come with Turbomole,
- Generation of molecular orbitals and automatic occupation,
- Running Turbomole jobs out of TmoleX on your local machine and on remote Linux systems,
- Viewing results from Turbomole jobs,
- Supported Methods: Hartree-Fock, DFT, MP2, TDDFT, DFT+D, SCS-MP2, and CC2
- RI for DFT, MP2 and CC2 calculations with automatic assignment of auxiliary basis sets,
- ground and excited state single-point calculations and geometry optimizations,
- running vibrational frequency, NMR shielding and UV/VIS spectra calculations.
- Start jobs on remote Linux/Unix machines directly from TmoleX, also from your Windows or MacOS X desktops,
- Job templates as a shortcut to generate default input and job types,
- Constrained geometry optimizations, including the option to scan along a fixed internal coordinate,
- OpenGL viewer with some builder functionalities,