TURBOMOLE: Today and Tomorrow

Authors:
Top Cited Papers
Open Access
Publisher website
Google Scholar
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, ranging from homogeneous and heterogeneous catalysis to inorganic and organic chemistry and various types of spectroscopy, light-matter interactions, and biochemistry. This Perspective briefly surveys TURBOMOLE's functionality and highlights recent developments that have taken place between 2020 and 2023, comprising new electronic structure methods for molecules and solids, previously unavailable molecular properties, embedding, and molecular dynamics approaches. Select features under development are reviewed to illustrate the continuous growth of the program suite, including nuclear electronic orbital methods, Hartree-Fock-based adiabatic connection models, simplified time-dependent density functional theory, relativistic effects and magnetic properties, and multiscale modeling of optical properties.
Funding Information
  • Carl-Zeiss-Stiftung
  • Studienstiftung des Deutschen Volkes
  • National Science Foundation (CHE-2102568, DGE-1839285)
  • Deutscher Akademischer Austauschdienst
  • European Commission
  • Department of Atomic Energy, Government of India (RTI2001)
  • Basic Energy Sciences (DE-SC0018352)
  • Karlsruhe Institute of Technology
  • Danmarks Frie Forskningsfond (7014-00258B)
  • Deutsche Forschungsgemeinschaft (501114520, CRC 1176, CRC 1375, CRC 1573, CRC 88, Ha 2588/10-1, KA1187/14-1, KA1187/14-2)
  • H2020 Marie Sklodowska-Curie Actions (765739)
  • Fonds der Chemischen Industrie (110160)
  • Volkswagen Foundation
  • TURBOMOLE GmbH

This publication has 374 references indexed in Scilit: