COSMOlogic provides a graphical user interface for Turbomole, TmoleX 2.2, as a cost-free add on for the Windows, Linux and MacOS X version of Turbomole 6.0.

New features of TmoleX 2.2:

• bug fixes for running Turbomole jobs on remote systems

New features of TmoleX 2.1:

• Submit jobs to remote or queuing-systems
• Minor bugfixes
• New Client version without Turbomole for free

New features of TmoleX 2.0:

• New OpenGL viewer with some builder functionalities,
• Start jobs on remote Linux/Unix machines directly from TmoleX 2.0, 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,
• SCS-MP2, DFT+D methods,
• Complete new job and project handling

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.