TY  - JOUR
AU  - Balasubramani, Sree Ganesh
AU  - Chen, Guo P.
AU  - Coriani, Sonia
AU  - Diedenhofen, Michael
AU  - Frank, Marius S.
AU  - Franzke, Yannick J.
AU  - Furche, Filipp
AU  - Grotjahn, Robin
AU  - Harding, Michael E.
AU  - Hättig, Christof
AU  - Hellweg, Arnim
AU  - Helmich-Paris, Benjamin
AU  - Holzer, Christof
AU  - Huniar, Uwe
AU  - Kaupp, Martin
AU  - Marefat Khah, Alireza
AU  - Karbalaei Khani, Sarah
AU  - Müller, Thomas
AU  - Mack, Fabian
AU  - Nguyen, Brian D.
AU  - Parker, Shane M.
AU  - Perlt, Eva
AU  - Rappoport, Dmitrij
AU  - Reiter, Kevin
AU  - Roy, Saswata
AU  - Rückert, Matthias
AU  - Schmitz, Gunnar
AU  - Sierka, Marek
AU  - Tapavicza, Enrico
AU  - Tew, David P.
AU  - van Wüllen, Christoph
AU  - Voora, Vamsee K.
AU  - Weigend, Florian
AU  - Wodyński, Artur
AU  - Yu, Jason M.
TI  - TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
JO  - The journal of chemical physics
VL  - 152
IS  - 18
SN  - 1089-7690
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2021-00385
SP  - 184107 -
PY  - 2020
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 32414256
UR  - <Go to ISI:>//WOS:000536238900010
DO  - DOI:10.1063/5.0004635
UR  - https://juser.fz-juelich.de/record/889772
ER  -