TURBOMOLE is a highly optimized software package for large-scale quantum chemistry simulations of molecules, clusters and periodic solids. TURBOMOLE software uses the Gaussian basis set and is an expert in electronic structure prediction methods, including density functional theory, Moller’s second-order Plesset theory.
These methods are combined with highly efficient and numerically stable algorithms such as direct integral method and Laplace transform, identity resolution, natural orbital pair and fast multipole. TURBOMOLE software is one of the fastest and most stable codes available for quantum chemistry. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all methods and functions, but to provide a fast and stable code that is able to treat industrial molecules in a reasonable time and memory required. .
Features and facilities of TURBOMOLE:
- All standards and methods for Hartree-Fock ground state calculations, DFT, MP2, CCSD(T)
- Excited state barriers at different levels fRPA, TDDFT, CIS(D), CC2, ADC(2)
- Geometric optimization and molecular dynamics calculations
- Different properties and spectra of IR, UV/Vis, Raman, CD
- Fast and reliable code, estimators such as RI are used to speed up calculations without introducing uncontrollable or unknown errors
- Development of COSMOtools for specific applications such as micelle partitioning or 3D-alignment and QSAR
- Equal prescription for all types of jobs
TURBOMOLE is optimized to run out-of-the-box on many hardware platforms running Linux, Windows, Apple systems with Mac OS X, IBM, SGI and Cray Unix/Linux machines which are usually available at supercomputer centers.
In general, we recommend machines with at least 1 GB of memory per core and a few ten GB of free disk space. 64Bit Hardware and OS is mandatory. All versions of TURBOMOLE include the parallel version, but for intense use or time demanding parallel jobs, Linux is highly recommended.
Currently supported hardware platforms
|Apple MacOS X (Intel CPUs)||i686-apple-darwin|
|Windows 64bit||Windows Vista, 7, 8, 10|
|IBM Linux on Power7/8 CPUs¹||powerpc-unknown-linux-gnu|
|SGI Altix ICE or UV, Intel Xeon running Linux||em64t-sgi-linux-gnu|
Read the Readme.txt file in the Crack folder.
Last Updated on July 6, 2023 by admin