[{"type":"article-journal","title":"TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations","issued":{"date-parts":[["2020"]]},"volume":"152","issue":"18","page":"Article: 184107","container-title":"The journal of chemical physics","DOI":"10.1063\/5.0004635","author":[{"family":"Balasubramani","given":"S. G."},{"family":"Chen","given":"G. P."},{"family":"Coriani","given":"S."},{"family":"Diedenhofen","given":"M."},{"family":"Frank","given":"M. S."},{"family":"Franzke","given":"Y. J."},{"family":"Furche","given":"F."},{"family":"Grotjahn","given":"R."},{"family":"Harding","given":"M. E."},{"family":"H\u00e4ttig","given":"C."},{"family":"Hellweg","given":"A."},{"family":"Helmich-Paris","given":"B."},{"family":"Holzer","given":"C."},{"family":"Huniar","given":"U."},{"family":"Kaupp","given":"M."},{"family":"Marefat Khah","given":"A."},{"family":"Karbalaei Khani","given":"S."},{"family":"M\u00fcller","given":"T."},{"family":"Mack","given":"F."},{"family":"Nguyen","given":"B. D."},{"family":"Parker","given":"S. M."},{"family":"Perlt","given":"E."},{"family":"Rappoport","given":"D."},{"family":"Reiter","given":"K."},{"family":"Roy","given":"S."},{"family":"R\u00fcckert","given":"M."},{"family":"Schmitz","given":"G."},{"family":"Sierka","given":"M."},{"family":"Tapavicza","given":"E."},{"family":"Tew","given":"D. P."},{"family":"W\u00fcllen","given":"C. van"},{"family":"Voora","given":"V. K."},{"family":"Weigend","given":"F."},{"family":"Wody\u0144ski","given":"A."},{"family":"Yu","given":"J. M."}],"ISSN":"0021-9606, 1089-7690, 1520-9032","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\u2013cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe\u2013Salpeter methods, second-order M\u00f8ller\u2013Plesset 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\u2019s functionality, including excited-state methods, RPA and Green\u2019s 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\u2019s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE\u2019s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.","kit-publication-id":"1000120381"}]