Turbomole

Info

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods.

Geschichte

TURBOMOLE has been designed for robust and fast quantum chemical applications.

It provides all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T)), excited state calculations at different levels (full RPA, TDDFT, CIS(D), CC2, ADC(2), ...), geometry optimizations, transition state searches, molecular dynamics calculations, various properties and spectra (IR, UV/Vis, Raman, CD). The code aims at high efficiency without sacrificing reliability. Approximations like 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.

Initially TURBOMOLE 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 from IBM, Cray, HP, SGI...

Most users run TURBOMOLE on Linux PCs, either local multi-core systems or clusters.

TURBOMOLE 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.