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[ 源代码: cp2k  ]

软件包:cp2k-data(2023.1-2)

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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.

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all 20,311.7 kB192,841.0 kB [文件列表]