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TURBOMOLE: Modular Program Suite for Ab Initio Quantum-Chemical and Condensed- Matter Simulations

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TURBOMOLE: Modular Program Suite for Ab Initio Quantum-Chemical and Condensed- Matter Simulations TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed- matter simulations Cite as: J. Chem. Phys. 152, 184107 (2020); https://doi.org/10.1063/5.0004635 Submitted: 12 February 2020 . Accepted: 07 April 2020 . Published Online: 13 May 2020 Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani, Michael Diedenhofen, Marius S. Frank, Yannick J. Franzke, Filipp Furche, Robin Grotjahn, Michael E. Harding, Christof Hättig, Arnim Hellweg, Benjamin Helmich-Paris, Christof Holzer, Uwe Huniar, Martin Kaupp, Alireza Marefat Khah, Sarah Karbalaei Khani, Thomas Müller, Fabian Mack, Brian D. Nguyen, Shane M. Parker, Eva Perlt, Dmitrij Rappoport, Kevin Reiter, Saswata Roy, Matthias Rückert, Gunnar Schmitz, Marek Sierka, Enrico Tapavicza, David P. Tew, Christoph van Wüllen, Vamsee K. Voora, Florian Weigend, Artur Wodyński, and Jason M. Yu COLLECTIONS Paper published as part of the special topic on Electronic Structure SoftwareESS2020 ARTICLES YOU MAY BE INTERESTED IN PSI4 1.4: Open-source software for high-throughput quantum chemistry The Journal of Chemical Physics 152, 184108 (2020); https://doi.org/10.1063/5.0006002 NWChem: Past, present, and future The Journal of Chemical Physics 152, 184102 (2020); https://doi.org/10.1063/5.0004997 CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations The Journal of Chemical Physics 152, 194103 (2020); https://doi.org/10.1063/5.0007045 J. Chem. Phys. 152, 184107 (2020); https://doi.org/10.1063/5.0004635 152, 184107 © 2020 Author(s). The Journal ARTICLE of Chemical Physics scitation.org/journal/jcp TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations Cite as: J. Chem. Phys. 152, 184107 (2020); doi: 10.1063/5.0004635 Submitted: 12 February 2020 • Accepted: 7 April 2020 • Published Online: 13 May 2020 Sree Ganesh Balasubramani,1 Guo P. Chen,1 Sonia Coriani,2 Michael Diedenhofen,3 Marius S. Frank,4 Yannick J. Franzke,5,a),b) Filipp Furche,1,a) Robin Grotjahn,6 Michael E. Harding,7 Christof Hättig,4,a) Arnim Hellweg,3 Benjamin Helmich-Paris,8 Christof Holzer,5 Uwe Huniar,3 Martin Kaupp,6 Alireza Marefat Khah,4 Sarah Karbalaei Khani,4 Thomas Müller,9 Fabian Mack,5,7 Brian D. Nguyen,1 Shane M. Parker,10 Eva Perlt,1 Dmitrij Rappoport,11 Kevin Reiter,12 Saswata Roy,1 Matthias Rückert,4 Gunnar Schmitz,13 Marek Sierka,7,14 Enrico Tapavicza,15 David P. Tew,16,17 Christoph van Wüllen,18 Vamsee K. Voora,19 Florian Weigend,12,20 Artur Wodynski,´ 6 and Jason M. Yu1 AFFILIATIONS 1 Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA 2 DTU Chemistry, Technical University of Denmark, Kemitorvet Build. 207, DK-2800 Kongens Lyngby, Denmark 3 Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany 4 Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany 5 Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany 6 Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany 7 TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany 8 Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany 9 Forschungszentrum Jülich, Jülich Supercomputer Centre, Wilhelm-Jonen Straße, 52425 Jülich, Germany 10Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA 11 Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA 12Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany 13Department of Chemistry, Aarhus Universitet, Langelandsgade 140, DK-8000 Aarhus, Denmark 14Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, 07743 Jena, Germany 15Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA 16Max Planck Institute for Solid State Research, Heisenbergstaße 1, 70569 Stuttgart, Germany 17Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom 18Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Staße 52, 67663 Kaiserslautern, Germany 19Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India 20Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany Note: This article is part of the JCP Special Topic on Electronic Structure Software. a)Authors to whom correspondence should be addressed: [email protected], [email protected], [email protected] b)Present address: Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, CA 92697-2025, USA. J. Chem. Phys. 152, 184107 (2020); doi: 10.1063/5.0004635 152, 184107-1 © Author(s) 2020 The Journal ARTICLE of Chemical Physics scitation.org/journal/jcp 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 opti- mized 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. © 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0004635., s I. INTRODUCTION This review is written primarily for readers interested in using electronic structure software for specific applications. Thus, after an The aim of the TURBOMOLE project is to provide highly overview of its design philosophy (Sec.II), the main body of this efficient and stable computational tools for quantum chemical cal- review focuses on examples and applications that illustrate and pro- culations on presently affordable and widely available hardware, vide context for recent methodological additions to the program such as multi-core workstations and small computer clusters. TUR- suite (Sec. III). Section III demonstrates the capability of TURBO- BOMOLE focuses on electronic structure methods such as density MOLE by applications to thermochemistry, ground-state potential functional theory (DFT), second-order Møller–Plesset (MP2) the- energy surfaces (Secs. III A–III F), spectroscopic characterization ory, random-phase approximation (RPA) methods, and coupled- (Secs. III G–III R), and embedding and solvation (Secs. III S–III V). cluster (CC) theory. TURBOMOLE’s integral processing was devel- Besides potential and current TURBOMOLE users, this review also oped and optimized for segmented-contracted Gaussian basis addresses readers interested in computational method development sets, frequently developed concomitantly with the code. Typical looking to interface their own code with TURBOMOLE or partici- TURBOMOLE applications involve structure optimizations and pate in the development. SectionIV describes the existing interfaces transition-state searches in ground and electronically excited states, of TURBOMOLE and the surrounding software ecosystem, while calculations of energies and thermodynamic functions as well as Sec.V summarizes the current development and licensing model. optical, electric, and magnetic properties, and ab initio molecular Some current challenges are discussed in Sec. VII. Detailed informa- dynamics simulations within and beyond the Born–Oppenheimer tion on recent releases, how to obtain a TURBOMOLE license, and (BO) approximation. For condensed matter simulations, an effi- a comprehensive manual of TURBOMOLE’s functionality are avail- cient implementation of periodic boundary conditions, solvation able on the TURBOMOLE website.43 A brief history of the project is models such as the
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