Example: QM/wFQ(Fμ): 2-Methyloxirane (QM) on a carbon sheet¶
Three examples: a QM/wFQ calculation with the standard and RQ force field, and a calculation with the GroundState keyword included, which adds FQ contribution to the ground-state SCF calculation, in addition to the response.
Download wFQ_carbon_aoresponse.run
#!/bin/bash
$AMSBIN/ams --delete-old-results << eor
system
Atoms
C 1.18331100 0.30836400 6.90139756
C -0.10063900 0.21633400 7.67685756
O -1.27059900 0.82515400 7.05870757
C -1.23206900 -0.60900600 7.23032752
H -1.13647900 -1.17166600 6.30095753
H -1.95436900 -0.99261600 7.95323756
H -0.03627900 0.43763400 8.74616751
H 1.93914100 -0.35123600 7.34772757
H 1.57360100 1.33453400 6.92052755
H 1.03438100 0.00250400 5.85799757
End
End
task SinglePoint
Engine adf
Relativity
Level None
End
aoresponse
Frequencies 0.50 [eV]
lifetime 0.004
End
basis
type TZP
core none
End
symmetry NOSYM
xc
gga PBE
End
QMFQ
FORCEFIELD wFQ
AtomType
Symbol C
End
Coords
C -2.46000000 -4.97098582 0.00000000 1
C -3.69000000 -2.84056332 0.00000000 1
C -4.92000000 -0.71014083 0.00000000 1
C -1.23000000 -5.68112665 0.00000000 1
C -0.00000000 -4.97098582 0.00000000 1
C -2.46000000 -3.55070416 0.00000000 1
C -1.23000000 -2.84056332 0.00000000 1
C -3.69000000 -1.42028166 0.00000000 1
C -2.46000000 -0.71014083 0.00000000 1
C -4.92000000 0.71014083 0.00000000 1
C -3.69000000 1.42028166 0.00000000 1
C 1.23000000 -5.68112665 0.00000000 1
C 2.46000000 -4.97098582 0.00000000 1
C -0.00000000 -3.55070416 0.00000000 1
C 1.23000000 -2.84056332 0.00000000 1
C -1.23000000 -1.42028166 0.00000000 1
C -0.00000000 -0.71014083 0.00000000 1
C -2.46000000 0.71014083 0.00000000 1
C -1.23000000 1.42028166 0.00000000 1
C -3.69000000 2.84056332 0.00000000 1
C -2.46000000 3.55070416 0.00000000 1
C 2.46000000 -3.55070416 0.00000000 1
C 3.69000000 -2.84056332 0.00000000 1
C 1.23000000 -1.42028166 0.00000000 1
C 2.46000000 -0.71014083 0.00000000 1
C -0.00000000 0.71014083 0.00000000 1
C 1.23000000 1.42028166 0.00000000 1
C -1.23000000 2.84056332 0.00000000 1
C -0.00000000 3.55070416 0.00000000 1
C -2.46000000 4.97098582 0.00000000 1
C -1.23000000 5.68112665 0.00000000 1
C 3.69000000 -1.42028166 0.00000000 1
C 4.92000000 -0.71014083 0.00000000 1
C 2.46000000 0.71014083 0.00000000 1
C 3.69000000 1.42028166 0.00000000 1
C 1.23000000 2.84056332 0.00000000 1
C 2.46000000 3.55070416 0.00000000 1
C -0.00000000 4.97098582 0.00000000 1
C 1.23000000 5.68112665 0.00000000 1
C 4.92000000 0.71014083 0.00000000 1
C 3.69000000 2.84056332 0.00000000 1
C 2.46000000 4.97098582 0.00000000 1
End
END
EndEngine
eor
Download wFQ_RQ_carbon_aoresponse.run
#!/bin/bash
$AMSBIN/ams --delete-old-results << eor
system
Atoms
C 1.18331100 0.30836400 6.90139756
C -0.10063900 0.21633400 7.67685756
O -1.27059900 0.82515400 7.05870757
C -1.23206900 -0.60900600 7.23032752
H -1.13647900 -1.17166600 6.30095753
H -1.95436900 -0.99261600 7.95323756
H -0.03627900 0.43763400 8.74616751
H 1.93914100 -0.35123600 7.34772757
H 1.57360100 1.33453400 6.92052755
H 1.03438100 0.00250400 5.85799757
End
End
task SinglePoint
Engine adf
Relativity
Level None
End
aoresponse
Frequencies 0.50 [eV]
lifetime 0.004
End
basis
type TZP
core none
End
symmetry NOSYM
xc
gga PBE
End
QMFQ
FORCEFIELD wFQ_RQ
AtomType
Symbol C
End
Coords
C -2.46000000 -4.97098582 0.00000000 1
C -3.69000000 -2.84056332 0.00000000 1
C -4.92000000 -0.71014083 0.00000000 1
C -1.23000000 -5.68112665 0.00000000 1
C -0.00000000 -4.97098582 0.00000000 1
C -2.46000000 -3.55070416 0.00000000 1
C -1.23000000 -2.84056332 0.00000000 1
C -3.69000000 -1.42028166 0.00000000 1
C -2.46000000 -0.71014083 0.00000000 1
C -4.92000000 0.71014083 0.00000000 1
C -3.69000000 1.42028166 0.00000000 1
C 1.23000000 -5.68112665 0.00000000 1
C 2.46000000 -4.97098582 0.00000000 1
C -0.00000000 -3.55070416 0.00000000 1
C 1.23000000 -2.84056332 0.00000000 1
C -1.23000000 -1.42028166 0.00000000 1
C -0.00000000 -0.71014083 0.00000000 1
C -2.46000000 0.71014083 0.00000000 1
C -1.23000000 1.42028166 0.00000000 1
C -3.69000000 2.84056332 0.00000000 1
C -2.46000000 3.55070416 0.00000000 1
C 2.46000000 -3.55070416 0.00000000 1
C 3.69000000 -2.84056332 0.00000000 1
C 1.23000000 -1.42028166 0.00000000 1
C 2.46000000 -0.71014083 0.00000000 1
C -0.00000000 0.71014083 0.00000000 1
C 1.23000000 1.42028166 0.00000000 1
C -1.23000000 2.84056332 0.00000000 1
C -0.00000000 3.55070416 0.00000000 1
C -2.46000000 4.97098582 0.00000000 1
C -1.23000000 5.68112665 0.00000000 1
C 3.69000000 -1.42028166 0.00000000 1
C 4.92000000 -0.71014083 0.00000000 1
C 2.46000000 0.71014083 0.00000000 1
C 3.69000000 1.42028166 0.00000000 1
C 1.23000000 2.84056332 0.00000000 1
C 2.46000000 3.55070416 0.00000000 1
C -0.00000000 4.97098582 0.00000000 1
C 1.23000000 5.68112665 0.00000000 1
C 4.92000000 0.71014083 0.00000000 1
C 3.69000000 2.84056332 0.00000000 1
C 2.46000000 4.97098582 0.00000000 1
End
END
EndEngine
eor
Download wFQ_carbon_aoresponse_GS.run
#!/bin/bash
$AMSBIN/ams --delete-old-results << eor
system
Atoms
C 1.18331100 0.30836400 6.90139756
C -0.10063900 0.21633400 7.67685756
O -1.27059900 0.82515400 7.05870757
C -1.23206900 -0.60900600 7.23032752
H -1.13647900 -1.17166600 6.30095753
H -1.95436900 -0.99261600 7.95323756
H -0.03627900 0.43763400 8.74616751
H 1.93914100 -0.35123600 7.34772757
H 1.57360100 1.33453400 6.92052755
H 1.03438100 0.00250400 5.85799757
End
End
task SinglePoint
Engine adf
Relativity
Level None
End
aoresponse
Frequencies 0.50 [eV]
lifetime 0.004
End
basis
type TZP
core none
End
symmetry NOSYM
xc
gga PBE
End
QMFQ
FORCEFIELD wFQ
groundstate
AtomType
Symbol C
End
Coords
C -2.46000000 -4.97098582 0.00000000 1
C -3.69000000 -2.84056332 0.00000000 1
C -4.92000000 -0.71014083 0.00000000 1
C -1.23000000 -5.68112665 0.00000000 1
C -0.00000000 -4.97098582 0.00000000 1
C -2.46000000 -3.55070416 0.00000000 1
C -1.23000000 -2.84056332 0.00000000 1
C -3.69000000 -1.42028166 0.00000000 1
C -2.46000000 -0.71014083 0.00000000 1
C -4.92000000 0.71014083 0.00000000 1
C -3.69000000 1.42028166 0.00000000 1
C 1.23000000 -5.68112665 0.00000000 1
C 2.46000000 -4.97098582 0.00000000 1
C -0.00000000 -3.55070416 0.00000000 1
C 1.23000000 -2.84056332 0.00000000 1
C -1.23000000 -1.42028166 0.00000000 1
C -0.00000000 -0.71014083 0.00000000 1
C -2.46000000 0.71014083 0.00000000 1
C -1.23000000 1.42028166 0.00000000 1
C -3.69000000 2.84056332 0.00000000 1
C -2.46000000 3.55070416 0.00000000 1
C 2.46000000 -3.55070416 0.00000000 1
C 3.69000000 -2.84056332 0.00000000 1
C 1.23000000 -1.42028166 0.00000000 1
C 2.46000000 -0.71014083 0.00000000 1
C -0.00000000 0.71014083 0.00000000 1
C 1.23000000 1.42028166 0.00000000 1
C -1.23000000 2.84056332 0.00000000 1
C -0.00000000 3.55070416 0.00000000 1
C -2.46000000 4.97098582 0.00000000 1
C -1.23000000 5.68112665 0.00000000 1
C 3.69000000 -1.42028166 0.00000000 1
C 4.92000000 -0.71014083 0.00000000 1
C 2.46000000 0.71014083 0.00000000 1
C 3.69000000 1.42028166 0.00000000 1
C 1.23000000 2.84056332 0.00000000 1
C 2.46000000 3.55070416 0.00000000 1
C -0.00000000 4.97098582 0.00000000 1
C 1.23000000 5.68112665 0.00000000 1
C 4.92000000 0.71014083 0.00000000 1
C 3.69000000 2.84056332 0.00000000 1
C 2.46000000 4.97098582 0.00000000 1
End
END
EndEngine
eor