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

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• TURBOMOLE is a long-standing collaborative project developing computational chemistry software.
• The suite focuses on accurate and efficient electronic structure methods for various systems.

Purpose of the Study:

• To review recent advancements in the TURBOMOLE software suite.
• To highlight new functionalities and their applications in quantum chemical simulations.

Main Methods:

• Focus on density functional theory, RPA, GW-Bethe-Salpeter, and coupled-cluster methods.
• Utilizes Gaussian basis sets and fast, low-scaling algorithms.
• Incorporates recent developments in excited-state, relativistic, and solvation methods.

Main Results:

• Demonstrates enhanced capabilities for excited-state, Green's function, and relativistic calculations.
• Presents applications with accuracy and timing data for various systems.
• Summarizes software interfaces, licensing, and distribution models.

Conclusions:

• TURBOMOLE continues to evolve, offering advanced computational tools for diverse chemical and physical systems.
• The review details recent functional additions and their practical implications.