TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations

Abstract

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. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

Keywords

Affiliated Institutions

• University of California, Irvine US
• Max-Planck-Institut für Kohlenforschung DE
• Ruhr University Bochum DE
• Friedrich Schiller University Jena DE
• Aarhus University DK
• Max Planck Institute for Solid State Research DE
• Technical University of Denmark DK
• Case Western Reserve University US
• Karlsruhe Institute of Technology DE
• Forschungszentrum Jülich DE
• University of Oxford GB
• Tata Institute of Fundamental Research IN
• Philipps University of Marburg DE
• Dassault Systèmes (Germany) DE
• University of North Carolina at Chapel Hill US
• University of Kaiserslautern DE
• Technische Universität Berlin DE
• Schott (Germany) DE
• California State University, Long Beach US

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