&GLOBAL
  PROJECT      benzene_dimer
  RUN_TYPE     ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD         Quickstep
  &DFT
    ! specification of basis and potential files (cp2k/data)
    BASIS_SET_FILE_NAME    ./HFX_BASIS
    POTENTIAL_FILE_NAME    ./HF_POTENTIALS
    &MGRID
      CUTOFF    400
    &END MGRID

    &QS
      METHOD GPW
      EPS_DEFAULT  1.0E-10
      EPS_PGF_ORB  1.0E-8
    &END QS

    ! standard OT
    &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
   
    ! Non periodic calculation needs Poisson solver: use wavelet solver
    &POISSON            
      PERIODIC NONE
      PSOLVER  WAVELET
    &END POISSON

    &XC
      ! no XC functional
      &XC_FUNCTIONAL NONE                       
      &END XC_FUNCTIONAL
      ! and 100%HFX
      &HF         
        FRACTION    1.0 
        &SCREENING      
          EPS_SCHWARZ          1.0E-9
        &END SCREENING
        &MEMORY
          MAX_MEMORY  1800  
        &END
      &END HF
      ! with WF correlation
      &WF_CORRELATION           
        ! use the RI-GPW approach
        METHOD  RI_MP2_GPW
        &WFC_GPW
        &END
        ! block sizes and memory affect parallel efficiency
        &RI_MP2                     
          BLOCK_SIZE       1       
        &END
        MEMORY    1800
        NUMBER_PROC  1
      &END
    &END XC
  &END DFT
  
  &SUBSYS
    ! sufficiently large non-periodic unit cell
    &CELL
      ABC [angstrom]  15 15 15
      PERIODIC NONE           ! Non periodic calculation.
    &END CELL
    
! specification of an external file with coordinates 
    &COORD
  H         8.5709951714        6.1617188657        9.1769626364
  C         8.0387778483        5.9757981379        8.2528397815
  C         6.6427474511        5.9561428224        8.2430496957
  H         6.0937543445        6.1249650636        9.1610309894
  C         5.9546039990        5.7314555716        7.0475649921
  H         4.8717398728        5.7196290593        7.0404902271
  C         6.6635660065        5.5279574532        5.8611612413
  H         6.1300650069        5.3536860275        4.9350551393
  C         8.0615723757        5.5446390494        5.8709776417
  H         8.6121087088        5.3836499080        4.9523278088
  C         8.7479484762        5.7683467907        7.0666774749
  H         9.8306982448        5.7893185194        7.0736980974
  H         6.4284687494        8.8405192314        5.8228620343
  H         8.9057373702        8.8752743844        5.8387264727
  C         6.9607954533        9.0255100555        6.7471184900
  C         8.3568440363        9.0439429763        6.7567676586
  C         6.2520232187        9.2329626290        7.9335080936
  C         9.0454365692        9.2673522387        7.9522880615
  H         5.1692478273        9.2131682112        7.9263504668
  H        10.1283042427        9.2780238064        7.9594286415
  C         6.9387312641        9.4553058890        9.1292884396
  C         8.3367433685        9.4704785560        9.1388664843
  H         6.3883177411        9.6163935534       10.0479844468
  H         8.8703567259        9.6435467092       10.0651664724
    &END

    ! keep atoms away from box borders, 
    ! a requirement for the wavelet Poisson solver
    &TOPOLOGY
      &CENTER_COORDINATES     
      &END
    &END TOPOLOGY
 
    ! MP2 needs correlation consistent basis set
    ! RI-MP2 needs an auxiliary basis set
    ! We employ HF pseudo potentials
    &KIND H
      BASIS_SET         cc-TZV2P-GTH
      RI_AUX_BASIS_SET  TZ_fiodena_opt
      POTENTIAL         GTH-HF-q1      
    &END KIND
    &KIND C
      BASIS_SET         cc-TZV2P-GTH
      RI_AUX_BASIS_SET  TZ_fiodena_opt
      POTENTIAL         GTH-HF-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

! how to propagate the system, selection via RUN_TYPE in the &GLOBAL section
&MOTION
 &GEO_OPT
   OPTIMIZER BFGS ! Good choice for 'small' systems (use LBFGS for large systems)
   MAX_ITER  100
   MAX_DR    [bohr] 0.003 ! adjust target as needed
   &BFGS
   &END
 &END
&END