Information
Purpose: Ab initio
Latest version: 5.1
License: GNU GPL
Website: https://www.cp2k.org/
CP2K is a program for ab initio electronic structure calculations and molecular dynamics.
CP2K is geared towards, but not restricted to, massive parallel computations using mixed plane-wave/Gaussian bases and pseudopotentials. It can implement a variety of methods, including semiempirical, HF, DFT (LDA, GGA, meta-GGA, hybrid), MP2 and TD-DFT, for molecular and periodic systems.
It can also perform both classical and ab initio molecular dynamics, Monte Carlo, and minimum energy path calculations.
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