TURBOMOLE: Today and Tomorrow

J. Franzke, Yannick; Holzer, Christof; H. Andersen, Josefine; Begušić, Tomislav; Bruder, Florian; Coriani, Sonia; Della Sala, Fabio; Fabiano, Eduardo; A. Fedotov, Daniil; Fürst, Susanne; Gillhuber, Sebastian; Grotjahn, Robin; Kaupp, Martin; Kehry, Max; Krstić, Marjan; Mack, Fabian; Majumdar, Sourav; D. Nguyen, Brian; M. Parker, Shane; Pauly, Fabian; Pausch, Ansgar; Perlt, Eva; S. Phun, Gabriel; Rajabi, Ahmadreza; Rappoport, Dmitrij; Samal, Bibek; Schrader, Tim; Sharma, Manas; Tapavicza, Enrico; S. Treß, Robert; K. Voora, Vamsee; Wodyński, Artur; M. Yu, Jason; Zerulla, Benedikt; Furche, Filipp; Hättig, Christof; Sierka, Marek; P. Tew, David; Weigend, Florian

doi:10.1021/acs.jctc.3c00347

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TURBOMOLE: Today and Tomorrow

Published in Journal of Chemical Theory and Computation • Jun 29, 2023

Authors:

Yannick J. Franzke

Christof Holzer

Josefine H. Andersen

Abstract

TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and materials science simulations of molecules, clusters, extended systems, and periodic solids. TURBOMOLE uses Gaussian basis sets and has been designed with robust and fast quantum-chemical applications in mind, rangin...

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Statistical physics

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