[ 源代码： cp2k ]
软件包：cp2k-data（2023.1-2）
Ab Initio Molecular Dynamics (data files)
CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations.
This package contains basis sets, pseudopotentials and force-field parameters.