Crystal 17

Crystal 17

Crystal 17 is a specialized software and program in computational chemistry for studying the structure of crystalline solids as well as various types of DFT density functional theory calculations, which are also widely used in various types of periodic system calculations. In this software, various types of DFT calculations can be performed using 21-MM06 hybrid functionals as well as B3PW, mGGA, B3 functions.

Crystal 17 software is used to calculate the electronic structures of periodic systems with Hartree-Fock, density theory or hybrid approximation. We recommend downloading the Crystal17 software to study the structure of crystalline solids and DFT calculations to students, professors and researchers in the field of computational chemistry and physics.
In Crystal17 software, various basis sets and polar functions can also be used. Various vibrational frequencies, optimization of single point calculations, various periodic systems, molecules, point groups, rod groups, solids and crystalline structures, films, and various surfaces and space groups can be calculated in this software.