TmoleX - A Graphical User Interface for Turbomole
TmoleX 2.2 version
TmoleX 2.2 Client (free download)
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.