TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Ganesh Balasubramani, Sree; P. Chen, Guo; Coriani, Sonia; Diedenhofen, Michael; S. Frank, Marius; J. Franzke, Yannick; Furche, Filipp; Grotjahn, Robin; E. Harding, Michael; Hättig, Christof; Hellweg, Arnim; Helmich‐Paris, Benjamin; Holzer, Christof; Huniar, Uwe; Kaupp, Martin; Marefat Khah, Alireza; Karbalaei Khani, Sarah; Müller, Thomas; Mack, Fabian; D. Nguyen, Brian; M. Parker, Shane; Perlt, Eva; Rappoport, Dmitrij; Reiter, Kevin; Roy, Saswata; Rückert, Matthias; Alexander Schmitz, Gunnar; Sierka, Marek; Tapavicza, Enrico; P. Tew, David; van Wüllen, Christoph; K. Voora, Vamsee; Weigend, Florian; Wodyński, Artur; M. Yu, Jason

doi:10.1063/5.0004635

Public

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

Published in The Journal of Chemical Physics • May 13, 2020

Authors:

Sree Ganesh Balasubramani

Guo P. Chen

Sonia Coriani

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, inexpe...

Subject

Suite

Modular design

Ab initio

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