TURBOMOLE Program Package

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods.

Typical TURBOMOLE applications involve structure optimizations and transition state searches in ground and electronically excited states, calculations of energies and thermodynamic functions as well as optical, electric, and magnetic properties, and ab initio molecular dynamics simulations within and beyond the Born-Oppenheimer approximation. For condensed matter simulations, an efficient implementation of periodic boundary conditions, solvation models and more general atomistic electrostatic and polarizable embeddings are available.

Fast and Robust Quantum Chemistry

With almost 30 years of continuous development TURBOMOLE software suite has become a valuable tool used by academic and industrial researchers. It is used in research areas ranging from homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various types of spectroscopy, and biochemistry. The philosophy behind the development of the code was, and still is, its usefulness for applications: