CP2K2026.2 native counterpoise/BSSE water-dimer practical example.
4 true native BSSE workflows, 20 distinct sub-SCF evaluations: fixed O-O 3.2/5.0A, DZVP-MOLOPT-GTH and TZVP-MOLOPT-GTH, same frozen monomer geometries, PBE/GTH-PBE,400/50Ry,16A nonperiodicMT, EPS_SCF1e-8. P100 GNU13.3/MPICH5.0.1/CUDA12.9/OpenBLAS0.3.33.
Use pymatgen/2026.9.24 then bash run.sh for full 5-energy and native full-precision N-body reading plus plots, no newSCF. Newdirectory required. Newscience: bash prepare.sh; sbatch gpu.sh. prepare copies public CP2K data from installed module; no vendor data/code/binary is redistributed.
result.out is a faithful numerical excerpt of each native output, not the entire native log. N-body-energies.txt is the native fullprecision FRAGMENT_ENERGIES block excerpt, not a standalone runnable restart. Fullnative output retains private maintenance provenance separately.
No geometry relaxation/dimer binding free energy/experimental comparison/CBS extrapolation is claimed. Ghost functions add basis only, not electrons/nuclei. CP correction does not generally reduce monotonically with every nominal basis label. Farther distance retains physical electrostatics, not expected zero by definition.
