Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Gold nanoparticle

A QM/wFQ calculation of the molecule’s response as adsorbed on a gold nanoparticle.

Download wFQFmu_RQRmu_au_response.run

#!/bin/bash

$AMSBIN/ams --delete-old-results << 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

  basis
     type DZP
     core none
  End

  symmetry NOSYM

  xc
     Hybrid B3LYP
  End


   QMFQ
     FORCEFIELD wFQFmu_RQRMu

     LifeFrequency 2.40746
     LifeState 2

     AtomType
       Symbol Au
     End
     Coords
       Au          -4.08000000          -2.04000000          -2.04000000 1  
       Au          -2.04000000          -4.08000000          -2.04000000 1
       Au          -2.04000000          -2.04000000          -4.08000000 1
       Au          -4.08000000          -2.04000000           2.04000000 1
       Au          -2.04000000          -4.08000000           2.04000000 1
       Au          -2.04000000          -2.04000000           0.00000000 1
       Au          -2.04000000          -2.04000000           4.08000000 1
       Au          -4.08000000           2.04000000          -2.04000000 1
       Au          -2.04000000           0.00000000          -2.04000000 1
       Au          -2.04000000           2.04000000          -4.08000000 1
       Au          -4.08000000           0.00000000           0.00000000 1
       Au          -4.08000000           2.04000000           2.04000000 1
       Au          -2.04000000           0.00000000           2.04000000 1
       Au          -2.04000000           2.04000000           0.00000000 1
       Au          -2.04000000           2.04000000           4.08000000 1
       Au          -2.04000000           4.08000000          -2.04000000 1
       Au          -2.04000000           4.08000000           2.04000000 1
       Au           0.00000000          -2.04000000          -2.04000000 1
       Au           2.04000000          -4.08000000          -2.04000000 1
       Au           2.04000000          -2.04000000          -4.08000000 1
       Au           0.00000000          -4.08000000           0.00000000 1
       Au           0.00000000          -2.04000000           2.04000000 1
       Au           2.04000000          -4.08000000           2.04000000 1
       Au           2.04000000          -2.04000000           0.00000000 1
       Au           2.04000000          -2.04000000           4.08000000 1
       Au           0.00000000           0.00000000          -4.08000000 1
       Au           0.00000000           2.04000000          -2.04000000 1
       Au           2.04000000           0.00000000          -2.04000000 1
       Au           2.04000000           2.04000000          -4.08000000 1
       Au           0.00000000           0.00000000           0.00000000 1
       Au           0.00000000           2.04000000           2.04000000 1
       Au           2.04000000           0.00000000           2.04000000 1
       Au           2.04000000           2.04000000           0.00000000 1
       Au           0.00000000           0.00000000           4.08000000 1
       Au           2.04000000           2.04000000           4.08000000 1
       Au           2.04000000           4.08000000          -2.04000000 1
       Au           0.00000000           4.08000000           0.00000000 1
       Au           2.04000000           4.08000000           2.04000000 1
       Au           4.08000000          -2.04000000          -2.04000000 1
       Au           4.08000000          -2.04000000           2.04000000 1
       Au           4.08000000           2.04000000          -2.04000000 1
       Au           4.08000000           0.00000000           0.00000000 1
       Au           4.08000000           2.04000000           2.04000000 1
     End
   END

 
  EXCITATIONS
    ALLOWED
    LOWEST 3
    ONLYSING
  END


EndEngine
eor