TURBOMOLE

TURBOMOLE is a software package primarily used for computational quantum chemistry calculations. It's widely employed by researchers in academia and industry for simulations of molecular properties, chemical reactions, and excited states.

TURBOMOLE's strength lies in its efficient implementation of various electronic structure methods, including Density Functional Theory (DFT), Hartree-Fock (HF), Møller-Plesset perturbation theory (MP2), Coupled Cluster (CC), and multi-configurational methods like CASSCF. These methods allow users to calculate the electronic structure of molecules and predict properties such as energies, geometries, vibrational frequencies, spectra, and various response properties.

Key features of TURBOMOLE include:

• Gaussian-type basis functions: TURBOMOLE utilizes Gaussian-type atomic orbital basis sets to represent the electronic wave function. A wide range of basis sets is available, including specialized sets for specific elements and properties.
• Efficient algorithms: The software employs efficient algorithms for integral evaluation, self-consistent field (SCF) iterations, and other computational bottlenecks.
• Parallel processing capabilities: TURBOMOLE supports parallel computing, allowing users to distribute calculations across multiple processors to reduce computation time. This is crucial for studying larger molecular systems or performing computationally demanding simulations.
• Geometry optimization: TURBOMOLE can perform geometry optimizations to find the minimum energy structure of a molecule.
• Molecular dynamics simulations: The software can be used to perform molecular dynamics (MD) simulations, allowing users to study the time evolution of molecular systems.
• Spectroscopic properties: TURBOMOLE can calculate various spectroscopic properties, such as infrared (IR), Raman, UV/Vis, and NMR spectra.
• Solvent models: Implicit solvent models are available for simulating the effects of solvation on molecular properties.
• User-friendly interface: While primarily command-line driven, TURBOMOLE has some graphical user interface tools to assist with setup and analysis.

TURBOMOLE is continually being developed and improved by a community of researchers. Its performance, accuracy, and wide range of features have made it a popular choice for quantum chemical calculations in various fields, including chemistry, physics, materials science, and biology.