CP2K: quantum chemistry and solid state physics package

Overview of package

Package:	CP2K
Description:	quantum chemistry and solid state physics package
For more information:	https://github.com/electronic-structure/CP2K
Categories:	Chemistry MaterialScience
License:	OpenSource (GPL v2)

General Usage

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

This module will add the cp2k.psmp, cp2k_shell.psmp, graph.psmp, and libc2pk_unittest.psmps commands to your PATH.

Available versions by cluster

This section lists the available versions of the package CP2Kon the UMD HPC clusters.

Versions available on the Zaratan cluster

Version	Module tags	CPU(s) optimized for	GPU ready?
9.1	9.1	zen2	Yes
8.2	8.2	zen2	Yes
2023.2	2023.2	zen2	Yes