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,