#!/bin/bash

# QMFQ polarizability calculation

$AMSBIN/ams << eor
system
  Atoms
     C            1.18331100           0.30836400          12.88256390
     C           -0.10063900           0.21633400          13.65802391
     O           -1.27059900           0.82515400          13.03987391
     C           -1.23206900          -0.60900600          13.21149389
     H           -1.13647900          -1.17166600          12.28212391
     H           -1.95436900          -0.99261600          13.93440391
     H           -0.03627900           0.43763400          14.72733389
     H            1.93914100          -0.35123600          13.32889391
     H            1.57360100           1.33453400          12.90169392
     H            1.03438100           0.00250400          11.83916391
  End
End

task SinglePoint

Engine adf
  Relativity
    Level None
  End
  aoresponse
    Frequencies 2.5 [eV]
    lifetime 0.004
  End
  basis
     type TZP
     core none
  End
  symmetry NOSYM
  title QM/FQ molecular polarizability calculation
  xc
    gga PBE
  End
  QMFQ
    FORCEFIELD wFQ 

    AtomType
      Symbol Na
    End
    Coords
       Na          -6.33750000          -2.11250000          -2.11250000  1  
       Na          -6.33750000          -2.11250000           2.11250000  1
       Na          -6.33750000           2.11250000          -2.11250000  1
       Na          -6.33750000           2.11250000           2.11250000  1
       Na          -2.11250000          -6.33750000          -2.11250000  1
       Na          -2.11250000          -6.33750000           2.11250000  1
       Na          -2.11250000          -2.11250000          -6.33750000  1
       Na          -4.22500000          -4.22500000          -4.22500000  1
       Na          -2.11250000          -2.11250000          -2.11250000  1
       Na          -4.22500000          -4.22500000           0.00000000  1
       Na          -2.11250000          -2.11250000           2.11250000  1
       Na          -4.22500000          -4.22500000           4.22500000  1
       Na          -2.11250000          -2.11250000           6.33750000  1
       Na          -2.11250000           2.11250000          -6.33750000  1
       Na          -4.22500000           0.00000000          -4.22500000  1
       Na          -2.11250000           2.11250000          -2.11250000  1
       Na          -4.22500000           0.00000000           0.00000000  1
       Na          -2.11250000           2.11250000           2.11250000  1
       Na          -4.22500000           0.00000000           4.22500000  1
       Na          -2.11250000           2.11250000           6.33750000  1
       Na          -4.22500000           4.22500000          -4.22500000  1
       Na          -2.11250000           6.33750000          -2.11250000  1
       Na          -4.22500000           4.22500000           0.00000000  1
       Na          -2.11250000           6.33750000           2.11250000  1
       Na          -4.22500000           4.22500000           4.22500000  1
       Na           2.11250000          -6.33750000          -2.11250000  1
       Na           2.11250000          -6.33750000           2.11250000  1
       Na           2.11250000          -2.11250000          -6.33750000  1
       Na           0.00000000          -4.22500000          -4.22500000  1
       Na           2.11250000          -2.11250000          -2.11250000  1
       Na           0.00000000          -4.22500000           0.00000000  1
       Na           2.11250000          -2.11250000           2.11250000  1
       Na           0.00000000          -4.22500000           4.22500000  1
       Na           2.11250000          -2.11250000           6.33750000  1
       Na           2.11250000           2.11250000          -6.33750000  1
       Na           0.00000000           0.00000000          -4.22500000  1
       Na           2.11250000           2.11250000          -2.11250000  1
       Na           0.00000000           0.00000000           0.00000000  1
       Na           2.11250000           2.11250000           2.11250000  1
       Na           0.00000000           0.00000000           4.22500000  1
       Na           2.11250000           2.11250000           6.33750000  1
       Na           0.00000000           4.22500000          -4.22500000  1
       Na           2.11250000           6.33750000          -2.11250000  1
       Na           0.00000000           4.22500000           0.00000000  1
       Na           2.11250000           6.33750000           2.11250000  1
       Na           0.00000000           4.22500000           4.22500000  1
       Na           4.22500000          -4.22500000          -4.22500000  1
       Na           6.33750000          -2.11250000          -2.11250000  1
       Na           4.22500000          -4.22500000           0.00000000  1
       Na           6.33750000          -2.11250000           2.11250000  1
       Na           4.22500000          -4.22500000           4.22500000  1
       Na           4.22500000           0.00000000          -4.22500000  1
       Na           6.33750000           2.11250000          -2.11250000  1
       Na           4.22500000           0.00000000           0.00000000  1
       Na           6.33750000           2.11250000           2.11250000  1
       Na           4.22500000           0.00000000           4.22500000  1
       Na           4.22500000           4.22500000          -4.22500000  1
       Na           4.22500000           4.22500000           0.00000000  1
       Na           4.22500000           4.22500000           4.22500000  1
    End
  END



EndEngine
eor