Crystal17: A Modern Tool for Ab Initio Solid State Chemistry & Physics

Authors

S. Casassa
Theoretical Chemistry Group, Chemistry Department, University of Turin

Synopsis

The CRYSTAL ab initio package for solid state chemistry and physics is presented. First, the theoretical background is shortly recovered to allow for a better understanding of the limitations and peculiarity of the code. Then, some features are discussed with reference to some applications of both fundamental and technological interest.

ICCAP2021
Published
March 8, 2022