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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.
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.
GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF).
Octopus is a software package for performing Kohn–Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. [1]Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of time-varying electromagnetic fields.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
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.
CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular ...
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