&GLOBAL PROJECT benzene_dimer RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &DFT !specification of external basis and potential files BASIS_SET_FILE_NAME ./BASIS POTENTIAL_FILE_NAME ./POTENTIALS !section to ensure stable and correct simulations &MGRID CUTOFF 400 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-8 EPS_PGF_ORB 1.0E-8 &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 40 &OT MINIMIZER CG PRECONDITIONER FULL_SINGLE_INVERSE &END &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 10 &END &END SCF &POISSON ! Non periodic calculation needs Poisson solver PERIODIC NONE PSOLVER WAVELET &END POISSON !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!This is the section for PBE calculations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !&XC ! &XC_FUNCTIONAL PBE ! PBE functional ! &END !&END XC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!This is the section for PBE-DFTD3 calculations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !&XC ! &XC_FUNCTIONAL PBE ! PBE functional + ... ! &END ! &VDW_POTENTIAL ! ... dispersion interactions ! POTENTIAL_TYPE PAIR_POTENTIAL ! &PAIR_POTENTIAL ! TYPE DFTD3 ! computed with the DFTD3 method ! REFERENCE_FUNCTIONAL PBE ! ! that requires the following parameters (in external file, specified here) ! PARAMETER_FILE_NAME ./dftd3.dat ! R_CUTOFF 15 ! cutoff raddius for the dispersion interactions ! &END PAIR_POTENTIAL ! &END !&END XC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!This is the section for MP2 calculations !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! &XC ! &XC_FUNCTIONAL NONE ! &END XC_FUNCTIONAL ! &HF ! MP2 runs on top of a parent 100%HF calculation ! FRACTION 1.0 ! 100% hf ! &SCREENING ! Screening of the electronic repulstion up to the given threshold. Section is needed ! EPS_SCHWARZ 1.0E-9 ! &END SCREENING ! &MEMORY ! MAX_MEMORY 1800 ! uses some memory to store data and not recompute each step ! &END ! &END HF ! &WF_CORRELATION ! this section actually sets up MP2 on top of the parent calculation ! METHOD RI_MP2_GPW ! &RI_MP2 ! parameters infulencing the calculation ! BLOCK_SIZE 1 ! Larger BLOCK_SIZE reduces communication but requires more memory ! &END ! &WFC_GPW ! &END ! MEMORY 1800 ! NUMBER_PROC 1 ! &END ! &END XC !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! &END DFT &SUBSYS &CELL ABC [angstrom] 15 15 15 PERIODIC NONE ! Non periodic calculation. &END CELL &COORD ! specification of an external file with coordinates @INCLUDE 'benzene_dimer.coord' &END &TOPOLOGY &CENTER_COORDINATES ! keep atoms away from box borders, would confuse Poisson solver &END &END TOPOLOGY !specification of external basis sets and potentials. The name of the files is given above. &KIND H BASIS_SET cc-TZ RI_AUX_BASIS_SET RI_TZ ! auxiliary basis set, only used by MP2 POTENTIAL GTH-HF-q1 &END KIND &KIND C BASIS_SET cc-TZ RI_AUX_BASIS_SET RI_TZ ! auxiliary basis set, only used by MP2 POTENTIAL GTH-HF-q4 &END KIND &END SUBSYS &END FORCE_EVAL