Quantum ESPRESSO free download software for electronic-structure calculations and materials modeling in quantum and computational chemistry. quantum espresso source code has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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Chemistry Software
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IQmol software free download is a molecular editor and visualization package and iqmol molecular orbitals in computational chemistry. IQmol offers a range of features including a molecular editor, surface generation (orbitals and densities) and animations (vibrational modes and reaction pathways).
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SIESTA software free download is tool in computational chemistry to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.
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Viewmol software free download is a graphical front end for computational chemistry software. It is able to graphically aid in the generation of molecular structures for computations and to visualize their results. Viewmol has originally been developed by Jörg-Rüdiger Hill and Andreas Bleiber in the Quantum Chemistry Group of Humboldt University.
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GSim – NMR Spectroscopy software free download is a tool in chemistry for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.
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P4vasp software download free is a visualization suite for the Vienna Ab-initio Simulation Package (VASP) in chemistry. It contains an extensible GUI framework, that can be used to view material structure, density of states, band-structure and more.
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