Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) with Sodium nanoparticle¶
Two examples: a QM/wFQ calculation with the standard and RQ force field.
Download wFQ_na_aoresponse.run
#!/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
Download wFQ_RQ_na_aoresponse.run
#!/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_RQ
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