TURBOMOLE

TURBOMOLE at a glance

TURBOMOLE is a powerful quantum mechanics code for gas phase and solvent effects simulations. TURBOMOLE is developed by Prof. Ahlrichs' Quantum Chemistry group at the University of Karlsruhe, Germany. TURBOMOLE enables the computation of the structural, energetic, electronic and optical properties of molecular systems in gas phase or in solvent, of their ground or excited states with high accuracy and reliability. The methods implemented in TURBOMOLE include: Hartree-Fock (HF), second order Møller-Plesset perturbation theory (MP2), Density Functional Theory (DFT), time-dependent DFT and Coupled Clusters (CC). The high performance (serial and parallel) of TURBOMOLE makes it a key tool for industrial research in the areas of chemicals, materials and pharmaceutics.

TURBOMOLE in MAPS®

The Materials and Processes Simulations (MAPS) platform is a user friendly environment for molecular modeling and simulations. Its plug-in based architecture enables scientists to use the best technology for a given problem. The MAPS platform runs on Linux and Windows® XP operating systems. MAPS includes a series of tools enabling the construction of molecular systems, finite and periodic, mesoscale systems, 3D visualization and other utilities. The TURBOMOLE user can quickly create a molecular system, using standard sketching tools or MAPS' builders, and set up calculations using the TURBOMOLE graphical user interface which gives access to many of TURBOMOLE advanced quantum capabilities. Analysis tools and graphs available in MAPS enable an easy representation of TURBOMOLE results. MAPS' native client-server architecture allows to use the best computational resources available and run TURBOMOLE simulations on numerous operating systems. Finally, efficient interaction with office productivity software enables rapid production of presentations and reports.