An open-source application for semi-empirical quantum chemical calculation based on NDDO (neglect of diatomic differential overlap) approximation. This program calculates, for a given molecule or a crystal, molecular orbits and atomic forces, as well as vibration spectra, thermal quantities (heat of formation etc.), isotopic exchange effect, force constant, and so on. It can also treat radicals and ions.
An application for quantum chemical calculation based on DFTB (Density Functional based Tight Binding). This application performs structure
optimization and molecular dynamics by the DFTB force field as well as ordinary energy calculation, and implements parallel computing by OpenMP. A tool for visualization of molecular orbitals and an extended versions supporting MPI parallel computation or electron transport calculation by the nonequilibrium Green’s function method are also
available.
An open-source application for molecular simulations. This application supports various methods such as classical and ab initio molecular dynamics, path integral simulations, replica exchange simulations, metadynamics, string method, surface hopping dynamics, QM/MM simulations, and so on. A hierarchical parallelization between molecular structures (replicas) and force fields (adiabatic potentials) enables fast and efficient computation.
An open-source application of semi-empirical/ab-initio quantum chemical calculation that comes under an academic license. It performs various quantum chemical calculations based on Hartree-Fock theory, density functional theory, and configuration interaction theory, yielding electronic states and enabling structure optimization and molecular spectrum analysis. Molecular dynamics calculation based on the QM/MM method is also possible by using this software in combination with GROMACS.
Open source software for massively parallel quantum chemistry calculations. Energies and geometries of nano-sized molecules can be calculated without fragmentation. The program supports Hartree-Fock, density functional theory, and second-order Møller-Plesset perturbation theory calculations. The input format, execution method, and program structure are simple, and frequently used routines can be easily extracted.
An open-source first-principles calculation library for pseudopotential and all-electron calculations. One of or a mixture of Gaussian and plane wave basis sets can be used. A lot of the development focuses on massively parallel calculations and linear scaling. The user can choose various calculation methods including density functional theory and Hartree-Fock.
An open-source application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. Even though this application is freeware, it succeeds in maintaining high-quality and high-performance codes by active development, and has a number of world-wide users. It histrically shares core programs with GAMESS-UK.
An application for semi-empirical quantum chemistry calculation. Special emphasis is placed on molecular dynamics simulations, and is able to run efficiently on large-scale cluster computer systems using OpenMP/MPI hybrid parallelism. The code is still under development, but the source code is distributed freely under the GPL license.
An application for DFTB (Density Functional Tight Binding) calculation combined with Divide-and-Conquer (DC) method. The DC-DFTB-K program enables geometry optimization and molecular dynamics simulation of large molecular systems with linear-scaling computational cost. DFTB electronic structure calculation of 1 million atom system has been demonstrated using MPI/OpenMP hybrid parallel computation on the K computer.
An application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, the many-body perturbation, configuration interaction theories, and so on. While this application is a derivative of GAMESS-US for specific use of Intel compatible CPU, it does not include recently developed calculation methods such as the CC and FMO methods.