VASP is a computer program for atomic scale materials modelling inin computational chemistry, In this tutorial, you will download the guide for working with VASP software. VASP One of the software packages that uses DFT to solve the quantum problem for materials.
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ABINIT software free download is a suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory (DFT). you can build up to advanced applications with perturbation theories based on DFT, and many-body Green’s functions (GW and DMFT).
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Octopus software free download for DFT calculations in chemistry ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.
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VESTA software download Visualisation for Electronic Structural Analysis in in Computational Chemistry and Quantum chemistry. VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. Some of the novel features of VESTA are listed below.
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C/H/N/O (Carbon, Hydrogen, Nitrogen and Oxygen) Elemental analysis calculator software free download for chemistry and CHNO is a program that calculates ratios of the atoms C, H, N and O present in compounds from which the elemental analysis (mass%) are known.
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Simulating the structural phase transitions of metal-organic frameworks (MOFs) with control over the volume of nanocrystallites. Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.
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