Turbomolekyylillä

Turbomolekyylillä is a computational chemistry software package developed by the Theoretical Chemistry department at the University of Helsinki. It is designed for the calculation of molecular properties using quantum mechanical methods. The software is known for its efficiency and speed, particularly for large molecular systems, which is reflected in its name, "turbo" implying speed and "molekyylillä" meaning "with molecules" in Finnish.

The primary focus of Turbomolekyylillä is on density functional theory (DFT) calculations, but it also supports other quantum chemical methods such as Hartree-Fock (HF) and various post-Hartree-Fock methods. It offers a wide range of functionalities, including geometry optimization, frequency calculations, and the computation of various electronic properties like polarizabilities and hyperpolarizabilities. A key feature is its implementation of efficient algorithms that allow for the calculation of properties for systems that would be intractable with less optimized software.

Turbomolekyylillä is widely used in academic research and in various industries, including pharmaceuticals and materials science, for theoretical investigations of chemical phenomena. Its parallel processing capabilities enable it to effectively utilize multi-core processors and distributed computing environments, further enhancing its performance for demanding computational tasks. The software is continuously developed and updated to incorporate new theoretical methods and computational techniques.