- all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T), …)
- very fast molecular and periodic DFT codes
- very efficient Coupled-Cluster-F12 implementation
- excited state calculations at different levels (full RPA, TDDFT, ADC(2), CC2, CIS(D), …)
- geometry optimizations, transition state searches, molecular dynamics calculations
- various properties and spectra (IR, UV/Vis, Raman, CD)
- fast and reliable code, approximations like resolution of identity (RI) are used to speed-up the calculations without introducing uncontrollable or unkown errors
- parallel version for almost all kind of jobs
- free graphical user interface
has been specially designed for UNIX workstations as well as PCs and efficiently exploits the capabilities of this type of hardware. Meanwhile, TURBOMOLE
runs on almost all kinds of hardware and systems, from standard Windows or MacOS Notebooks up to massivley parallel supercomputers. Most users run TURBOMOLE
on Linux PCs, either local multi-core systems or clusters.
consists of a series of modules; their use is facilitated by various tools and a graphical user interface TmoleX. Almost all time consuming parts of TURBOMOLE are parallelized for SMP/multi-core systems and/or for clusters using standard MPI.