Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Silver nanoparticle¶
Two examples: a QM/wFQ calculation with the standard and RQ force field.
Download wFQFmu_ag_aoresponse.run
#!/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
Download wFQFmu_RQRmu_ag_aoresponse.run
#!/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_RQRMU
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