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000889772 1001_ $$00000-0002-0418-8472$$aBalasubramani, Sree Ganesh$$b0
000889772 245__ $$aTURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
000889772 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2020
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000889772 520__ $$aTURBOMOLE 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.
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000889772 7001_ $$00000-0002-4743-4450$$aChen, Guo P.$$b1
000889772 7001_ $$00000-0002-4487-897X$$aCoriani, Sonia$$b2
000889772 7001_ $$00000-0002-5724-1994$$aDiedenhofen, Michael$$b3
000889772 7001_ $$00000-0001-8330-4226$$aFrank, Marius S.$$b4
000889772 7001_ $$00000-0002-8344-113X$$aFranzke, Yannick J.$$b5
000889772 7001_ $$00000-0001-8520-3971$$aFurche, Filipp$$b6
000889772 7001_ $$00000-0002-7160-2581$$aGrotjahn, Robin$$b7
000889772 7001_ $$00000-0002-3633-493X$$aHarding, Michael E.$$b8
000889772 7001_ $$00000-0002-5752-2710$$aHättig, Christof$$b9
000889772 7001_ $$00000-0002-9508-4889$$aHellweg, Arnim$$b10
000889772 7001_ $$00000-0002-3616-9671$$aHelmich-Paris, Benjamin$$b11
000889772 7001_ $$00000-0001-8234-260X$$aHolzer, Christof$$b12
000889772 7001_ $$00000-0003-4471-7321$$aHuniar, Uwe$$b13
000889772 7001_ $$00000-0003-1582-2819$$aKaupp, Martin$$b14
000889772 7001_ $$00000-0002-9593-0344$$aMarefat Khah, Alireza$$b15
000889772 7001_ $$00000-0002-7366-2916$$aKarbalaei Khani, Sarah$$b16
000889772 7001_ $$0P:(DE-Juel1)132204$$aMüller, Thomas$$b17
000889772 7001_ $$00000-0002-9284-327X$$aMack, Fabian$$b18
000889772 7001_ $$00000-0001-7713-1912$$aNguyen, Brian D.$$b19
000889772 7001_ $$00000-0002-1110-3393$$aParker, Shane M.$$b20
000889772 7001_ $$00000-0002-4670-0542$$aPerlt, Eva$$b21
000889772 7001_ $$00000-0002-5024-7998$$aRappoport, Dmitrij$$b22
000889772 7001_ $$00000-0002-7494-021X$$aReiter, Kevin$$b23
000889772 7001_ $$00000-0002-0319-4002$$aRoy, Saswata$$b24
000889772 7001_ $$0P:(DE-HGF)0$$aRückert, Matthias$$b25
000889772 7001_ $$00000-0003-3677-4748$$aSchmitz, Gunnar$$b26
000889772 7001_ $$00000-0001-8153-3682$$aSierka, Marek$$b27
000889772 7001_ $$00000-0002-0640-0297$$aTapavicza, Enrico$$b28
000889772 7001_ $$00000-0002-3220-4177$$aTew, David P.$$b29
000889772 7001_ $$00000-0001-7632-3437$$avan Wüllen, Christoph$$b30
000889772 7001_ $$00000-0002-4887-0609$$aVoora, Vamsee K.$$b31
000889772 7001_ $$00000-0001-5060-1689$$aWeigend, Florian$$b32
000889772 7001_ $$0P:(DE-HGF)0$$aWodyński, Artur$$b33
000889772 7001_ $$00000-0002-2270-6798$$aYu, Jason M.$$b34$$eCorresponding author
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