the scientific simulation, molecular modeling, and data analysis software directory

Tag: Density functional theory



Gaussian is an electronic structure program, used to predict the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian can model also intermediates and transition structures which are difficult or impossible to observe experimentally. License: Commercial License OS: Linux, Mac, and Windows Rate It: […]



GAMESS is an ab-initio molecular quantum chemistry simulation softwareused to compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. It can also compute the energy hessian which permits prediction of vibrational frequencies, IR or Raman intensities. Solvent effects may be included by the discrete Effective Fragment potentials, or continuum models such as the […]


TeraChem one of the first molecular modeling and simulation software written from scratch, specifically designed with the CUDA architecture implemented on GPUs. It supports various DFT functionals, including the most popular functionals (BLYP, B3LYP, PBE, PBE0, etc), geometry optimization and transition state search, ab-initio molecular dynamics, time reversible Born-Oppenheimer dynamics. License: Commercial License OS: Linux […]


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 […]


  VASP (Vienna Ab initio Simulation Package) is a computer program for atomic scale materials modeling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. License: Commercial and Academic License OS: Linux Rate It:   Recent applications:   Is there a simulation software you know, but you didn’t find it on Suggest […]


quantum espresso

  Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It can perform simulations on ground-state and structural properties, transition states, response properties, spectroscopic properties and quantum transport. It is based on density functional theory using plane waves and pseudopotentials. License: Open Source OS: Linux […]


NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers. It can be used to investigate biomolecules, nanostructures, and solid-state materials, their ground and excited-states. It can account also for relativistic effects. It scales from one to thousands of processors. License: Open Source OS: Linux and Mac Rate It:   Is there […]


CPMD is an ab initio electronic structure and molecular dynamics program based on a plane wave/pseudopotential implementation of density functional theory. It performs Car-Parrinello MD simulations, geometry optimizations, Born-Oppenheimer MD, path integral MD, response functions, QM/MM, excited state and electronic property calculations. License: Free Academic License OS: Linux, Mac, and Windows Rate It:   Is […]



The Biovia Materials Studio software package from Accelrys (currently part of 3DS) is a complete modeling and simulation environment used to predict various properties, from transport properties such as transmission and current-voltage curves to elastic constants and mechanical properties, geometry optimizations of molecular crystals, to calculate thermal conductivity for amorphous materials and much more. License: […]


ADF (Amsterdam Density Functional) is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF’s reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table. A vast range of spectroscopic properties and […]

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