https://www.cp2k.org/ 2026-05-07T23:23:19+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:aimd?rev=1598004913&do=diff Ab initio molecular dynamics Once a standard GGA simulation has been set up, doing ab initio MD is easy. Here we prepare a simulation of bulk liquid water, a system that has been studied a lot with CP2K (e.g. 10.1063/1.1828433 or 10.1021/jp901990u). The second illustrates convincingly why dispersion corrections are essential. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:excited?rev=1598004913&do=diff Excited states Input file for real time propagation of formaldehyde. This file will excite the formaldehyde using an impulse (delta kick) then propagate the system in time. The file ch2o_pbe_rtp-output-moments.dat should contain the system dipole moment at each time step. text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:geometry_and_cell_optimization?rev=1598004913&do=diff Geometry optimization of NaCl clusters Use this short script to drive CP2K #!/bin/bash --login #PBS -N cp2k #PBS -l select=1 #PBS -l walltime=0:20:0 #PBS -A y14 cd $PBS_O_WORKDIR module load cp2k for ii in 2 4 6 8 10 12 do sed -e "s/MY_SUPERCELL/${ii}/g" template.inp > input_${ii}.inp aprun -n 2 cp2k.popt input_${ii}.inp > NaCl_supercell_${ii}.out done text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:gga?rev=1598004913&do=diff GGA based surface science GGA DFT calculations can be performed with CP2K relatively easily for many systems. While the CP2K [ reference manual ] lists all of the various options, the initial setup of a system is easy, and few details about the internals needs to be known. The input files provide here form a good template to start.$_2$\[ \rho_\text{induced}= \rho_\text{slab-dye-complex} - \rho_\text{dye} - \rho_\text{slab} \]$_2$ text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:hfx?rev=1598004913&do=diff Hartree-Fock exchange The purpose of this section is to explain how to compute hybrid functionals (or Hartree-Fock exchange, HFX) with CP2K in condensed phase systems. It is based on the developments described in 10.1021/ct900494g and 10.1063/1.2931945, and its efficient extension ( text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2016_summer_school:qmmm?rev=1598004913&do=diff Periodic QMMM embedding of KCl Here is the example file for KCl from the lecture A full tar ball is here [ qmmmm_island.tar.gz] @SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment &GLOBAL FLUSH_SHOULD_FLUSH PRINT_LEVEL LOW PROJECT KCl RUN_TYPE GEO_OPT &END GLOBAL &FORCE_EVAL METHOD $METHOD @include QS.inc @include MM.inc &QMMM #this defines the QS cell in the QMMM calc &CELL ABC 12.6 15.0 12.6 PERIODIC XZ &END CELL ECOUPL…