TURBOMOLE 化學計算軟體
TURBOMOLE is a powerful Quantum Chemistry (QC) program package, developed at the group of Prof. Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe, covering a wide range of research areas from both academia and industry. With more than 15 years of development, TURBOMOLE has become a valuable tool for chemists, physicists and engineers.
The philosophy behind the development of the code was, and still is, its usefulness for applications: “Applications to molecules with more than 100 atoms -of all kinds- are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence.” (Prof. Ahlrichs)
Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements. Especially the RI-DFT method often saves a factor 10 in CPU-time compared with many other QM programs. TURBOMOLE runs under LINUX, several UNIX variants, and Windows in serial and parallel mode.
TURBOMOLE
is an excellent tool for large systems and applications of all kinds for
- • ground and excited states,
- • energies
- • gradients
- • structures (minima and transition states)
- • 2nd derivatives (geometry)
- • linear response properties
- • IR
- • Raman
- • UV-VIS, CD
- • NMR chemical shifts
- • DFT and TD-DFT (both with and without RI)
- • (RI-)MP2 and RI-CC2
- • SCF (with and without RI)
- • high symmetry (including non-abelian point groups)
- • balanced basis sets: SV[P], TZVP[P], QZVP[P] for elements H-Rn
- • COSMO calculations for molecules in solvents
