TURBOMOLE is a quantum chemical program package used in research areas ranging form homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various types of spectroscopy, and bio-chemistry. TURBOMOLE is a fast, stable and numerically robust code with low memory and disk space requirements, efficient integral evaluation and full use of all finite point groups.
TURBOMOLE implements ground state (HF, DFT, MP2, CCSD(T)) and excited state methods (RPA, TDDFT, CIS(D), CC2, ADC(2) and others). Structure optimizations to minima and saddle points (transition states) can be carried out for ground (HF, DFT, CC2, MP2, SOS-MP2) and excited states (CC2, RPA, TDDFT, ADC(2)) using analytical gradients. Properties include analytical (HF, DFT) and numerical (all other methods) vibrational frequencies and spectra, inclusion of solvation effects by the Conductor-like-Screening model, vertical and adiabatic excitation energies, NMR,
UV-Vis and CD spectra, frequency dependent polarizabilities and optical rotations. DFT supports the most popular functionals including LDA, GGA, hybrid, meta-GGA, double-hybrid fucntionals, semi-empirical dispersion correction (DFT-D3).
TURBOMOLE comes with a graphical user interface (TmoleX) which simplifies the traditional terminal-oriented setup of the calculations.
- Version: 6.6
- Licence: Registration required
- Access and Usage: JURECA
Contact: Dr. Th. Müller