TmoleX

Import and export of coordinates from/to different formats like xyz, cosmo, sdf, ml2, car, arc, chem3d, ... 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/SOS-MP2, CC2, SCS/SOS-CC2, CCSD, CCSD(T) 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 fixed internal coordinate(s) OpenGL viewer with some builder functionalities