An application for first-principles calculation based on the order-N method. This application can perform electronic-state calculation and band calculation for various physical systems. It supports the DFT+U method, the time-dependent DFT method, molecular dynamics, etc., and can also treat van der Waals forces and phonons. By using support applications, generation of input files, transformation between different file formats, and analysis of numerical results can be performed.
Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.
An official Gaussian-series payware for molecular visualization. Must be used with Gaussian, the well-known software of quantum chemistry calculation. This application provides many functions such as molecular modeling, parameter setting, job management and visualization of calculation results. It also performs input file generation for Gaussian, and supports read/write of files with other formats such as Sybyl, Molden, PDB and CIF.
An application for ab initio quantum chemical calculation. This application can calculate molecular structures, chemical reactivity, frequency analysis, electron spectrum, and NMR spectrum with high accuracy. It implements the density functional theory, the Hartree-Fock(HF) method as well as recently developed methods such as the post-HF correlation method. It also has GUI for molecular modeling and a tool for preparation of input files.
Program package for first-principles calculation based on all-electron calculation method and augmented plane-wave basis. This package performs electronic-state calculation such as band calculation of solids, structure optimization, first-principles molecular dynamics, and so on. All-electron method, which treats core electrons, improves accuracy in calculation compared with pseudo-potential method, and enables us to obtain chemical shifts related to core electrons. This payware can be used by making a contract with the developer.
An application program for lattice dynamics calculation of molecules, surfaces, and solids in various boundary conditions. It lays emphasis on analytic calculation of lattice dynamics while it can perform molecular dynamics simulation as well. It supports various force fields to treat ionic materials, organic materials, and metals. It also implements analytic derivatives of the second and third order for many force fields.
Advance / PHASE is software for first-principles calculation based on the density functional theory by using plane-wave basis and pseudopotentials. Since the electronic state is obtained based on quantum mechanics, highly accurate results can be obtained. It can be expected not only to analyze existing materials but also to design various metals, insulators, semiconductors, magnetic materials, dielectric materials, piezoelectric materials, and various other new materials.
PolyParGen is a free web application that automatically generates OPLS force field for molecular dynamics calculations. It is possible to create OPLS-AA parameters of macromolecules such as fullerenes with complex crosslinking structures, graphene and cyclic molecules. The generated OPLS-AA force field parameter file in Gromacs format is automatically sent to users.
Provides a complete set of environments necessary for computational materials science research in the cloud. A web browser is all that is needed to start a full range of first-principles simulations, including modeling, calculation, data storage, and analysis. RSDFT is used as the engine, and the lineup will be expanded in the future. Data can be shared within a group, and structural data from other software such as GAUSSIAN and VASP can be read.