# libxc (exchange-correlation functionals) wget https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.gz tar -xzf libxc-6.2.2.tar.gz && cd libxc-6.2.2 cmake -H. -Bbuild -DCMAKE_INSTALL_PREFIX=/usr/local cmake --build build --target install -j 4

cd ../.. cp tools/toolchain/install/arch/* arch/ make -j $(nproc) ARCH=local VERSION=psmp libcp2k Use code with caution. Copied to clipboard

gmx mdrun -version # Look for line: "External QM software: CP2K"

wget https://github.com/Kitware/CMake/releases/download/v3.27.7/cmake-3.27.7-linux-x86_64.tar.gz tar -xzf cmake-3.27.7-linux-x86_64.tar.gz --strip-components=1 -C /usr/local

&FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 300 &END MGRID &SCF SCF_GUESS ATOMIC &END SCF &END DFT &END FORCE_EVAL

If successful, it generates an environment file: