COSMOlogic provides a graphical user interface for TURBOMOLE, TmoleX 3.3, as a cost-free add on for the Windows, Linux and MacOS X version of TURBOMOLE 6.4.

New features of TmoleX 3.3:

• molecular builder with new simple draw-tool
• job templates can handle user-defined multi-jobs, for example
  • geometry optimization with subsequent vibrational frequencies calculation
  • optimize with small basis set, then with larger basis set, then run single-point MP2 or CCSD(T) energy calculation
  • run jobs using different density functionals at a time
• combine results from different jobs, including export to Excel file and (for simple organic molecules) 2D graphics
• New viewer for spectra, including broadening of lines using Lorentz or Gaussian
• finite temperature contributions from vibrational frequencies
• POV-Ray export of molecular orbitals
• support of DFT-D3 with BJ damping
• diffuse basis functions def2-SVPD, def2-TZVPD, def2-QZVPD supported
• new FINE cavity for COSMO single-point energies can be chosen

TmoleX features:

• 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