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They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.
Quantum ESPRESSO: No No Yes Yes No No Yes I Yes Open-source suite focused on electronic-structure calculations and MD (particularly CPMD), popular for its flexibility and extensive community support. Free open source GNU GPLv2 or later Quantum ESPRESSO: SAMSON: Yes Yes Yes Yes No No Yes No No Computational nanoscience (life sciences, materials ...
ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...
MOPAC was originally developed in Michael Dewar's research group in the early 1980s and released as public domain software on the Quantum Chemistry Program Exchange in 1983. [7] It became commercial software in 1993, developed and distributed by Fujitsu, and Stewart Computational Chemistry took over commercial development and distribution in ...
Firefly (formerly named PC GAMESS) [3] [4] [5] covers a wide range of quantum chemistry methods. Ascalaph Designer is free and open-source software , released under the GNU General Public License, version 2 (GPLv2).
All source code is licensed under the GNU General Public License (GPL) version 2. Supported languages include: Chinese, English, French, German, Italian, Russian, Spanish, and Polish. Supports multi-threaded rendering and computation. Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. [2] The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories.