GULP

  • Level of openness 0 ☆☆☆
  • Document quality 2 ★★☆

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.

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GAMESS-US

  • Level of openness 3 ★★★
  • Document quality 2 ★★☆

An open-source application for ab initio quantum chemical calculation. This application performs electronic structure calculation of molecules by the Hartree-Fock, density functional, many-body perturbation, configuration interaction theories, and so on. Even though this application is freeware, it succeeds in maintaining high-quality and high-performance codes by active development, and has a number of world-wide users. It histrically shares core programs with GAMESS-UK.

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