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Tag: Ab-initio


FHI-aims, the Fritz Haber Institute ab initio molecular simulations package is an all-electron, full-potential electronic structure code package for computational materials science, capable of modeling isolated molecules and periodic systems (solids, surfaces, etc.). It contains preconstructed hierarchical basis sets across the periodic table and can be used for structure optimization, ab initio molecular dynamics, prediction […]


Q-Chem is an ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. It has also a fully integrated graphic interface, IQmol which includes molecular builder, input generator, and visualization toolkit. Software Licence: Commercial OS: Windows, Linux, and Mac Rate It:   Recent applications:   Is there […]


Turbomole is able to perform ground state calculations using standard methods, excited state calculations at different levels, geometry optimizations, transition state searches, molecular dynamics calculations and prediction of various properties and spectra (IR, UV/Vis, Raman, etc.). It comes with its own graphical user interface TmoleX. For more information on licensing options check here. Software Licence: […]


SIESTA is both a method and computer program implementation, to perform efficient electronic structure calculations and ab-initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. License: Free Academic License OS: Linux […]

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