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TURBOMOLE: Today and Tomorrow.

Yannick J Franzke1, Christof Holzer2, Josefine H Andersen3

  • 1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.

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This summary is machine-generated.

TURBOMOLE is a powerful quantum chemistry software suite for simulations. Recent updates (2020-2023) enhance its capabilities for molecular and materials science, including new methods and properties.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • TURBOMOLE is a versatile software suite for large-scale simulations.
  • It employs Gaussian basis sets for quantum-chemical applications.
  • Its applications span catalysis, spectroscopy, biochemistry, and materials science.

Purpose of the Study:

  • To survey the functionality of the TURBOMOLE software suite.
  • To highlight recent developments and new features introduced between 2020 and 2023.
  • To provide an outlook on future advancements and ongoing developments.

Main Methods:

  • Review of TURBOMOLE's existing functionalities.
  • Analysis of new electronic structure methods for molecules and solids.
  • Inclusion of advanced features like embedding and molecular dynamics.

Main Results:

  • Introduction of novel electronic structure methods.
  • Expansion of calculable molecular properties.
  • Development of advanced simulation techniques like embedding and molecular dynamics.

Conclusions:

  • TURBOMOLE continues to evolve with significant updates enhancing its simulation capabilities.
  • Ongoing developments promise further advancements in quantum chemistry and materials science.
  • The software remains a robust tool for diverse scientific research areas.