TURBOMOLE 化學計算軟體
Turbomole被認為是進行HF，DFT，MP2計算最快最穩定的代碼之一。它的特色不是在於新方法和新功能，而在於解決如何用盡量短的時間和 盡量少的內存需求，快速、穩定地處理工業應用型的分子。特別是它獨有的RI-DFT方法，據稱可以較其它大多數DFT程序節省10倍的CPU時間，因此非 常適合於大分子計算或中等分子的重複性計算（如幾何優化）
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,
for the evaluation of
- energies
- gradients
- structures (minima and transition states)
- 2nd derivatives (geometry)
- linear response properties
as well as first order properties and spectra like
- IR
- Raman
- UV-VIS, CD
- NMR chemical shifts
It has an outstanding quality, robustness and speed for calculations for:
- 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