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README.md

Quickstep Moeller-Plesset perturbation theory to 2nd order Random-Phase Approximation

Hybrid benchmark for RI-MP2 and RI-dRPA.

Description

This benchmark is a single-point energy calculation using 2nd order Moeller-Plesset perturbation theory (MP2) with the Resolution-of-the-Identity approximation to calculate the exchange-correlation energy.

Benchmark Requirements

To run these benchmarks, CP2K needs to be compiled with libint support (-D__LIBINT). Libint library has to be compiled such that higher angular momentum can be computed (see: libint-cp2k/README, use, for example, --with-libint-max-am=6 --with-libderiv-max-am1=5.

It is advantageous to have a OMP/MPI hybrid code (cp2k.psmp). In particular the RI-MP2 and RI-dRPA inputs are suitable for being used with 2 threads per task.