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TURBOMOLE

TURBOMOLE

TURBOMOLE is a quantum chemistry program package for electronic structurre calculations

TURBOMOLE is a quantum chemistry program package for electronic structure calculations. The software is designed to provide ground state calculations for molecular and periodic DFT codes, and coupled-cluster F12 implementations. The calculations for excited states can take place on different levels including full RPA, TDDFT, ADC, and CC2. TURBOMOLE has a variety of unique functionalities for excited states at the DFT and CC2 level, broad support for symmetry and relativistic effects, structure optimizations and molecular dynamics calculations, various properties and spectra, and parallel versions for all kinds of jobs. The software was founded in 2007.

The software has been designed for robust and fast quantum chemical applications and is provided with a free graphical user interface, a parallel version for several different jobs, and approximations like resolution of identity to speed-up calculations. The software is meant to be used on UNIX workstations as well as PCs.

TURBOMOLE holds features such as low memory and disk space requirements by usage of direct and semi-direct algorithms with adjustable memory and disk space. It is capable of running larger applications on existing hardware. It includes the full use of all finite point groups, efficient integral evaluations, stable and accurate grids for numerical integration of DFT functionals, and various methods for ground and excited state calculations and properties.

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About TURBOMOLE GmbH

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TURBOMOLE | Program Package for Electronic Structure Calculations

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