#!/bin/bash

# QMFQ polarizability calculation

$AMSBIN/ams << eor
system
  Atoms
     C            1.18331100           0.30836400          11.02349105
     C           -0.10063900           0.21633400          11.79895105
     O           -1.27059900           0.82515400          11.18080106
     C           -1.23206900          -0.60900600          11.35242101
     H           -1.13647900          -1.17166600          10.42305102
     H           -1.95436900          -0.99261600          12.07533106
     H           -0.03627900           0.43763400          12.86826100
     H            1.93914100          -0.35123600          11.46982106
     H            1.57360100           1.33453400          11.04262104
     H            1.03438100           0.00250400           9.98009106
  End
End

task SinglePoint

Engine adf
  Relativity
    Level None
  End
  aoresponse
    Frequencies 3.5 [eV]
    lifetime 0.004
  End
  basis
     type DZP
     core none
  End
  symmetry NOSYM
  xc
    gga PBE
  End
  QMFQ
    FORCEFIELD wFQFmu 

    AtomType
      Symbol Ag
    End
    Coords
       Ag          -4.08000000          -2.04000000          -2.04000000 1  
       Ag          -2.04000000          -4.08000000          -2.04000000 1
       Ag          -2.04000000          -2.04000000          -4.08000000 1
       Ag          -4.08000000          -2.04000000           2.04000000 1
       Ag          -2.04000000          -4.08000000           2.04000000 1
       Ag          -2.04000000          -2.04000000           0.00000000 1
       Ag          -2.04000000          -2.04000000           4.08000000 1
       Ag          -4.08000000           2.04000000          -2.04000000 1
       Ag          -2.04000000           0.00000000          -2.04000000 1
       Ag          -2.04000000           2.04000000          -4.08000000 1
       Ag          -4.08000000           0.00000000           0.00000000 1
       Ag          -4.08000000           2.04000000           2.04000000 1
       Ag          -2.04000000           0.00000000           2.04000000 1
       Ag          -2.04000000           2.04000000           0.00000000 1
       Ag          -2.04000000           2.04000000           4.08000000 1
       Ag          -2.04000000           4.08000000          -2.04000000 1
       Ag          -2.04000000           4.08000000           2.04000000 1
       Ag           0.00000000          -2.04000000          -2.04000000 1
       Ag           2.04000000          -4.08000000          -2.04000000 1
       Ag           2.04000000          -2.04000000          -4.08000000 1
       Ag           0.00000000          -4.08000000           0.00000000 1
       Ag           0.00000000          -2.04000000           2.04000000 1
       Ag           2.04000000          -4.08000000           2.04000000 1
       Ag           2.04000000          -2.04000000           0.00000000 1
       Ag           2.04000000          -2.04000000           4.08000000 1
       Ag           0.00000000           0.00000000          -4.08000000 1
       Ag           0.00000000           2.04000000          -2.04000000 1
       Ag           2.04000000           0.00000000          -2.04000000 1
       Ag           2.04000000           2.04000000          -4.08000000 1
       Ag           0.00000000           0.00000000           0.00000000 1
       Ag           0.00000000           2.04000000           2.04000000 1
       Ag           2.04000000           0.00000000           2.04000000 1
       Ag           2.04000000           2.04000000           0.00000000 1
       Ag           0.00000000           0.00000000           4.08000000 1
       Ag           2.04000000           2.04000000           4.08000000 1
       Ag           2.04000000           4.08000000          -2.04000000 1
       Ag           0.00000000           4.08000000           0.00000000 1
       Ag           2.04000000           4.08000000           2.04000000 1
       Ag           4.08000000          -2.04000000          -2.04000000 1
       Ag           4.08000000          -2.04000000           2.04000000 1
       Ag           4.08000000           2.04000000          -2.04000000 1
       Ag           4.08000000           0.00000000           0.00000000 1
       Ag           4.08000000           2.04000000           2.04000000 1
    End
  END
EndEngine
eor