TURBOMOLE: Today and Tomorrow

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.