PDC

[agilemolecule]

&FORCE_EVAL
  METHOD Quickstep

  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &MGRID
      CUTOFF 200
    &END MGRID

    &QS
      METHOD GPW
      EXTRAPOLATION ASPC ! Default
      EXTRAPOLATION_ORDER 3 ! 2-4 Higher order might bring more
accuracy
    &END QS

    &SCF
      MAX_SCF 100
      SCF_GUESS ATOMIC 	! Default
      &OT
        ENERGY_GAP 0.2  ! with a FULL_ALL.   Default 0.2   min 0.001
        PRECONDITIONER  FULL_ALL     ! for almost all systems
        MINIMIZER  DIIS	! 50% faster
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL BLYP ! B3LYP BLYP BP HCTH120 NONE NO_SHORTCUT
OLYP PADE PBE PBE0 TPSS
      &END XC_FUNCTIONAL
    &END XC

    &PRINT
      &MOMENTS
        FILENAME  ./MOMENTS
        MAX_MOMENT 1
        PERIODIC F
      &END MOMENTS
    &END

  &END DFT

  &SUBSYS
    &CELL
!      ABC 16.0 16.0 16.0
      ABC 25.0 12.0 12.0
      PERIODIC NONE
    &END CELL
    &COORD
! Hoechst RM1.mlm
 C     6.18886    2.26456    2.65919
 C     7.30699    3.03050    2.31655
 C     7.22577    4.16719    1.46946
 C     5.98985    4.54538    0.92969
 C     4.88802    3.78930    1.24963
 C     4.98147    2.65743    2.10673
 N     8.65082    2.91023    2.67357
 N     8.49954    4.75183    1.30693
 N     3.74913    1.93367    2.29453
 C     9.32534    3.97619    2.04025
 C    10.75900    4.17782    2.19673
 C    11.60612    3.08512    2.20540
 C    12.96405    3.36236    2.36648
 C    13.45693    4.68991    2.51005
 C    12.57161    5.77314    2.48088
 C    11.22971    5.50319    2.32342
 N    14.85983    4.67614    2.65700
 N    14.08260    2.52584    2.42164
 C    15.19756    3.36836    2.59669
 C    16.54977    2.84880    2.71079
 C    17.44103    3.48697    3.57117
 C    16.95480    1.74806    1.95475
 C    18.24538    1.26188    2.07201
 C    19.12901    1.90120    2.95061
 C    18.73949    3.01339    3.69887
 O    20.36874    1.36127    3.01406
 C     2.81768    2.66271    3.18952
 C     3.91128    0.52453    2.71045
 H     6.29844    1.41341    3.33174
 H     5.92337    5.41499    0.27019
 H     3.91717    4.05198    0.81542
 H     9.04290    2.22845    3.30193
 H    11.25388    2.06104    2.07103
 H    12.94873    6.79469    2.57789
 H    10.50855    6.32745    2.28630
 H    14.07534    1.52044    2.36729
 H    17.12169    4.36463    4.14544
 H    16.26878    1.26998    1.24851
 H    18.57797    0.39946    1.48725
 H    19.43641    3.51570    4.37507
 H    20.90962    1.88508    3.61628
 H     2.68819    3.70887    2.86405
 H     1.82148    2.18938    3.14562
 H     3.11650    2.69425    4.25485
 H     2.94393    0.00684    2.58372
 H     4.63592    0.00828    2.05772
 H     4.22578    0.35447    3.75804

    &END COORD
    &KIND H
      BASIS_SET aug-TZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET aug-TZVP-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND N
      BASIS_SET aug-TZVP-GTH
      POTENTIAL GTH-BLYP-q5
    &END KIND
    &KIND O
      BASIS_SET aug-TZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS

    &PROPERTIES
      &RESP
         &PROGRAM_RUN_INFO
           FILENAME  ./RESP
         &END

         RMIN 2.2
         RMAX 2.8
         STRIDE 1
         RESTRAIN_HEAVIES_TO_ZERO T
      &END
      &FIT_CHARGE
      &END
    &END

&END FORCE_EVAL

&GLOBAL
  PROJECT H2O
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM ! DEBUG HIGH LOW MEDIUM OFF ON SILENT
  SAVE_MEM
&END GLOBAL


Result:

 RESP charges:
  Atom     |    Charge

     1  C     0.423176
     2  C    -0.540194
     3  C     0.397997
     4  C    -0.163932
     5  C     0.157367
     6  C    -0.641569
     7  N    -0.279876
     8  N    -0.600123
     9  N    -1.013260
    10  C     0.884192
    11  C    -0.825028
    12  C     0.076575
    13  C    -0.690809
    14  C     0.170348
    15  C     0.652337
    16  C     0.336739
    17  N    -0.388664
    18  N     0.541544
    19  C     0.020312
    20  C     0.001562
    21  C    -0.196838
    22  C    -0.121516
    23  C    -0.112953
    24  C     0.093916
    25  C    -0.233386
    26  O    -0.370625
    27  C     1.058675
    28  C     3.424387
    29  H    -0.008184
    30  H     0.150691
    31  H     0.111854
    32  H     0.271507
    33  H     0.176608
    34  H    -0.343195
    35  H    -0.154716
    36  H    -0.043893
    37  H     0.193524
    38  H     0.190568
    39  H     0.161754
    40  H     0.261582
    41  H     0.277994
    42  H    -0.147878
    43  H    -0.455715
    44  H    -0.213086
    45  H    -0.786084
    46  H    -0.896767
    47  H    -0.806917