What is Turbomole?
Turbomole is an efficient quantum chemical programme package for the calculation of the electronic structure of molecular systems with ab-initio methods. The programme package was developed in the quantum chemistry group of theoretic chemistry at the university of Karlsruhe. Turbomole has a modular structure and offers various tools for the preparation and processing of data. Some parts of the programme are MPI parallelised, i.e. those quantum chemical calculations can be performed parallelly.
Turbomole is available on the RWTH High Performance Computing cluster for RWTH members free of charge.