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TURBOMOLE

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, spectra (IR, UV/Vis, Raman, CD).

Turbomole has low memory and disk space requirements using direct and semi-direct algorithm combined with efficient integral evaluation, stable and accurate grids for numerical integration of DFT functionals and provide full support of all finite point groups. The code is moderately parallel - some modules are limited to single-node parallelism. Owing to its computational efficiency, in many cases (e.g. structure optimizations at DFT level) one or a few nodes are sufficient.

The JSC offers a free licence for academic users of Turbomole on Jureca. Registration with JSC is required.

Commercial (industrial) users have to present a valid Turbomole licence in order to use this program package.

Contact: Dr. Th. Müller


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