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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.
BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei (molecules and periodic/crystalline solids) to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.
Amsterdam Density Functional (ADF) is a program for first-principles electronic structure calculations that makes use of density functional theory (DFT). [1] ADF was first developed in the early seventies by the group of E. J. Baerends from the Vrije Universiteit in Amsterdam, and by the group of T. Ziegler from the University of Calgary.
PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within DFT and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License. The latest version QE-7.4 was released on 21 October 2024.
Deneb [6] – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages Enalos Cloud Platform – a cloud platform containing tools for the digital construction of energy minimized nanotubes and ellipsoidal nanoparticles and the calculation of their atomistic descriptors.
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Learn how to download and install or uninstall the Desktop Gold software and if your computer meets the system requirements.
The GAMESS (US) software also provides a comprehensive bonding analysis technique based on the Quasi-Atomic Orbital (QUAO) analysis proposed by professor Klaus Ruedenberg. The QUAO analysis provides a quasi-atomical perspective of bonding molecular orbitals in molecules. These are oriented orbitals which show the bonding direction.
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