TURBOMOLE: Today and Tomorrow

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,…

• T
  TURBOMOLE
• NS
  National Science Foundation

  Awards: 2102568, CHE-2102568, 1839285, DGE-1839285
• UD
  U.S. Department of Energy

  Award: DE-SC0018352
• C
  Carl-Zeiss-Stiftung
• KI
  Karlsruhe Institute of Technology
• FD
  Fonds der Chemischen Industrie

  Award: 110160
• EC
  European Commission

  Award: 765739
• DO
  Department of Atomic Energy, Government of India

  Award: RTI2001
• DA
  Deutscher Akademischer Austauschdienst
• DF
  Deutsche Forschungsgemeinschaft

  Awards: KA1187/14-2, CRC 1573, CRC 1375, /14-2, KA1187/14-1, 501114520, /14-1, CRC 88, CRC 1176, CRC 1375 NOA, 2588/10-1
• VF
  Volkswagen Foundation
• SD
  Studienstiftung des Deutschen Volkes
• DF
  Danmarks Frie Forskningsfond

  Award: 7014-00258B
• DO
  Division of Chemistry

  Awards: CHE-2102568, 2102568
• BE
  Basic Energy Sciences

  Award: DE-SC0018352
• HM
  H2020 Marie Skłodowska-Curie Actions

  Award: 765739