RI-MP2_ammonia.inp

&GLOBAL
  PREFERRED_DIAG_LIBRARY ELPA
  PRINT_LEVEL MEDIUM
  PROJECT RI-MP2_ammonia
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_RI_cc-TZ
    POTENTIAL_FILE_NAME POTENTIAL
    &XC
      &WF_CORRELATION
        MEMORY 3000
        NUMBER_PROC 1
        &CANONICAL_GRADIENTS
          &CPHF
            EPS_CONV 1.0E-4
            MAX_ITER 20
          &END CPHF
        &END CANONICAL_GRADIENTS
        &INTEGRALS
          &WFC_GPW
            CUTOFF 40
            EPS_FILTER 1.0E-6
            EPS_GRID 1.0E-5
            REL_CUTOFF 10
          &END WFC_GPW
        &END INTEGRALS
        &RI_MP2
          BLOCK_SIZE -1
        &END RI_MP2
      &END WF_CORRELATION
      !
      ! Since this is a benchmark of MP2 we're simply skipping HFX here.
      ! Don't try this at home!
      !
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 5.048 5.048 5.048
      MULTIPLE_UNIT_CELL 1 2 2
    &END CELL
    &COORD
      N    0.988906    0.988906    0.988906
      N    1.535094    4.059094    3.512906
      N    4.059094    3.512906    1.535094
      N    3.512906    1.535094    4.059094
      H    1.774270    1.378902    0.464078
      H    0.749730    3.669098    2.988078
      H    3.273730    3.902902    2.059922
      H    4.298270    1.145098    4.583922
      H    0.464078    1.774270    1.378902
      H    2.988078    0.749730    3.669098
      H    2.059922    3.273730    3.902902
      H    4.583922    4.298270    1.145098
      H    1.378902    0.464078    1.774270
      H    3.669098    2.988078    0.749730
      H    3.902902    2.059922    3.273730
      H    1.145098    4.583922    4.298270
    &END COORD
    &KIND H
      BASIS_SET cc-TZ
      BASIS_SET RI_AUX RI_TZ
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND N
      BASIS_SET cc-TZ
      BASIS_SET RI_AUX RI_TZ
      POTENTIAL GTH-HF-q5
    &END KIND
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 2 2
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL