Example: QM/FDE/FQ: excitations of acrolein in water¶
Three examples: a QM/FDE/FQ calculation with the frozen-layer response modeled with FQ, one without the response, and one with no explicit FQ layer.
#!/bin/bash
# This example shows how to perform an excited-state calculation
# of an organic molecule in aqueous solution using the QM/FDE/FQ model
# In this example the response of the FDE layer is also included
# by means of the FQ method
# The calculation starts with the solute embedded within an FQ environment
AMS_JOBNAME="acrolein" "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000
O 25.922000 26.598000 28.918000
H 25.425000 27.661000 27.251000
C 27.541000 26.980000 27.309000
C 27.781000 27.369000 26.027000
H 28.266000 26.451000 27.925000
H 28.823000 27.287000 25.727000
H 27.066000 27.797000 25.330000
End
End
Task SinglePoint
Engine ADF
Title Acrolein PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
mv acrolein.results/adf.rkf t21.acrolein
# The QM water layer is then simulated
#H2O B3LYP/DZP
AMS_JOBNAME=H2O "$AMSBIN/ams" <<EOF
System
Atoms
O 23.219000 27.243000 25.752000
H 22.533000 27.083000 25.042000
H 23.738000 26.403000 25.909000
O 27.812000 28.937000 30.049000
H 28.442000 28.831000 29.280000
H 26.915000 28.573000 29.797000
O 23.304000 28.960000 27.797000
H 23.864000 29.646000 27.332000
H 23.228000 28.146000 27.220000
End
End
Task SinglePoint
Engine ADF
Title H2O PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
mv H2O.results/adf.rkf t21.H2O
# Finally, the QM/FDE/FQ calculation is perfromed
# The response of the FDE layer is activated with the FDERESP keyword
AMS_JOBNAME=FDE "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000 adf.f=frag1
O 25.922000 26.598000 28.918000 adf.f=frag1
H 25.425000 27.661000 27.251000 adf.f=frag1
C 27.541000 26.980000 27.309000 adf.f=frag1
C 27.781000 27.369000 26.027000 adf.f=frag1
H 28.266000 26.451000 27.925000 adf.f=frag1
H 28.823000 27.287000 25.727000 adf.f=frag1
H 27.066000 27.797000 25.330000 adf.f=frag1
O 23.219000 27.243000 25.752000 adf.f=frag2 imol=1
H 22.533000 27.083000 25.042000 adf.f=frag2 imol=1
H 23.738000 26.403000 25.909000 adf.f=frag2 imol=1
O 27.812000 28.937000 30.049000 adf.f=frag2 imol=2
H 28.442000 28.831000 29.280000 adf.f=frag2 imol=2
H 26.915000 28.573000 29.797000 adf.f=frag2 imol=2
O 23.304000 28.960000 27.797000 adf.f=frag2 imol=3
H 23.864000 29.646000 27.332000 adf.f=frag2 imol=3
H 23.228000 28.146000 27.220000 adf.f=frag2 imol=3
End
End
Task SinglePoint
Engine ADF
Title Acrolein-H2O PBE/PW91K/DZ FDE single point with interaction energy
SymmetryTolerance 1e-2
STOFit
Relativity
Level None
End
XC
GGA PBE
End
ExactDensity
FDE
PW91K
GGAPOTXFD PBEx
GGAPOTCFD PBEc
FULLGRID
ENERGY
End
Fragments
frag1 t21.acrolein
frag2 t21.H2O type=FDE
End
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
Excitations
LOWEST 4
ONLYSING True
End
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
FDERESP
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
Download FQQM_FDE_noFDERESP.run
#!/bin/bash
# This example shows how to perform an excited-state calculation
# of an organic molecule in aqueous solution using the QM/FDE/FQ model
# In this example the response of the FDE layer is not included
# The calculation starts with the solute embedded within an FQ environment
AMS_JOBNAME="acrolein" "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000
O 25.922000 26.598000 28.918000
H 25.425000 27.661000 27.251000
C 27.541000 26.980000 27.309000
C 27.781000 27.369000 26.027000
H 28.266000 26.451000 27.925000
H 28.823000 27.287000 25.727000
H 27.066000 27.797000 25.330000
End
End
Task SinglePoint
Engine ADF
Title Acrolein PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
mv acrolein.results/adf.rkf t21.acrolein
# The QM water layer is then simulated
#H2O B3LYP/DZP
AMS_JOBNAME=H2O "$AMSBIN/ams" <<EOF
System
Atoms
O 23.219000 27.243000 25.752000
H 22.533000 27.083000 25.042000
H 23.738000 26.403000 25.909000
O 27.812000 28.937000 30.049000
H 28.442000 28.831000 29.280000
H 26.915000 28.573000 29.797000
O 23.304000 28.960000 27.797000
H 23.864000 29.646000 27.332000
H 23.228000 28.146000 27.220000
End
End
Task SinglePoint
Engine ADF
Title H2O PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
mv H2O.results/adf.rkf t21.H2O
# Finally, the QM/FDE/FQ calculation is perfromed
AMS_JOBNAME=FDE "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000 adf.f=frag1
O 25.922000 26.598000 28.918000 adf.f=frag1
H 25.425000 27.661000 27.251000 adf.f=frag1
C 27.541000 26.980000 27.309000 adf.f=frag1
C 27.781000 27.369000 26.027000 adf.f=frag1
H 28.266000 26.451000 27.925000 adf.f=frag1
H 28.823000 27.287000 25.727000 adf.f=frag1
H 27.066000 27.797000 25.330000 adf.f=frag1
O 23.219000 27.243000 25.752000 adf.f=frag2 imol=1
H 22.533000 27.083000 25.042000 adf.f=frag2 imol=1
H 23.738000 26.403000 25.909000 adf.f=frag2 imol=1
O 27.812000 28.937000 30.049000 adf.f=frag2 imol=2
H 28.442000 28.831000 29.280000 adf.f=frag2 imol=2
H 26.915000 28.573000 29.797000 adf.f=frag2 imol=2
O 23.304000 28.960000 27.797000 adf.f=frag2 imol=3
H 23.864000 29.646000 27.332000 adf.f=frag2 imol=3
H 23.228000 28.146000 27.220000 adf.f=frag2 imol=3
End
End
Task SinglePoint
Engine ADF
Title Acrolein-H2O PBE/PW91K/DZ FDE single point with interaction energy
SymmetryTolerance 1e-2
STOFit
Relativity
Level None
End
XC
GGA PBE
End
ExactDensity
FDE
PW91K
GGAPOTXFD PBEx
GGAPOTCFD PBEc
FULLGRID
ENERGY
End
Fragments
frag1 t21.acrolein
frag2 t21.H2O type=FDE
End
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
Excitations
LOWEST 4
ONLYSING True
End
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
GROUP 1
3
O 28.826000 25.183000 30.762000
H 28.995000 26.089000 31.149000
H 28.144000 24.706000 31.315000
SUBEND
GROUP 2
3
O 27.763000 31.250000 26.749000
H 27.469000 30.950000 25.842000
H 26.974000 31.279000 27.363000
SUBEND
GROUP 3
3
O 24.563000 24.510000 25.661000
H 25.293000 24.179000 25.064000
H 23.710000 24.040000 25.436000
SUBEND
GROUP 4
3
O 24.219000 23.640000 28.272000
H 23.531000 22.942000 28.076000
H 24.474000 24.103000 27.423000
SUBEND
GROUP 5
3
O 22.979000 24.696000 30.549000
H 23.726000 24.648000 29.886000
H 23.222000 24.170000 31.364000
SUBEND
GROUP 6
3
O 22.709000 27.494000 30.324000
H 23.077000 26.584000 30.512000
H 22.782000 27.689000 29.346000
SUBEND
GROUP 7
3
O 29.009000 27.562000 32.091000
H 28.267000 27.944000 31.541000
H 29.871000 28.003000 31.840000
SUBEND
GROUP 8
3
O 26.815000 24.369000 24.266000
H 27.032000 25.081000 23.598000
H 27.472000 24.407000 25.018000
SUBEND
GROUP 9
3
O 26.727000 23.089000 28.975000
H 26.980000 23.432000 29.879000
H 25.761000 23.284000 28.803000
SUBEND
GROUP 10
3
O 25.883000 31.425000 28.603000
H 25.156000 31.260000 29.269000
H 26.624000 31.936000 29.038000
SUBEND
GROUP 11
3
O 29.317000 29.573000 27.978000
H 30.130000 29.270000 27.481000
H 28.782000 30.188000 27.398000
SUBEND
GROUP 12
3
O 24.110000 29.703000 24.837000
H 23.685000 28.874000 25.201000
H 23.551000 30.064000 24.091000
SUBEND
GROUP 13
3
O 26.708000 30.327000 24.312000
H 25.716000 30.396000 24.419000
H 26.920000 29.651000 23.606000
SUBEND
GROUP 14
3
O 30.565000 24.816000 28.707000
H 30.237000 24.502000 27.816000
H 29.793000 24.898000 29.337000
SUBEND
GROUP 15
3
O 28.442000 23.780000 26.550000
H 27.844000 23.801000 27.351000
H 28.454000 22.857000 26.166000
SUBEND
End
EndEngine
EOF
#!/bin/bash
# In this example, the FDE method is used to simulate the absorption
# spectrum of acrolein in water.
# Normally, the FDE method neglects to include the response of the frozen
# layer, however this assumption can lead to large systematic errors
# One way to include the response of the environment in a very cost-efficient
# way is to resort to the FQ method, as shown below
AMS_JOBNAME="acrolein" "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000
O 25.922000 26.598000 28.918000
H 25.425000 27.661000 27.251000
C 27.541000 26.980000 27.309000
C 27.781000 27.369000 26.027000
H 28.266000 26.451000 27.925000
H 28.823000 27.287000 25.727000
H 27.066000 27.797000 25.330000
End
End
Task SinglePoint
Engine ADF
Title Acrolein PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
EndEngine
EOF
mv acrolein.results/adf.rkf t21.acrolein
#H2O B3LYP/DZP
AMS_JOBNAME=H2O "$AMSBIN/ams" <<EOF
System
Atoms
O 23.219000 27.243000 25.752000
H 22.533000 27.083000 25.042000
H 23.738000 26.403000 25.909000
O 27.812000 28.937000 30.049000
H 28.442000 28.831000 29.280000
H 26.915000 28.573000 29.797000
O 23.304000 28.960000 27.797000
H 23.864000 29.646000 27.332000
H 23.228000 28.146000 27.220000
End
End
Task SinglePoint
Engine ADF
Title H2O PBE/DZ single point
Symmetrytolerance 1e-2
Relativity
Level None
End
Basis
Type DZ
Core None
End
XC
GGA PBE
End
ExactDensity
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
EndEngine
EOF
mv H2O.results/adf.rkf t21.H2O
# Having converged the two QM layers the FDE calculation can be carried out
# The response of the frozen layer is modelled using the FQ method, note the use
# of the FDERESP keyword in the FQQM block
AMS_JOBNAME=FDE "$AMSBIN/ams" <<EOF
System
Atoms
C 26.163000 27.087000 27.854000 adf.f=frag1
O 25.922000 26.598000 28.918000 adf.f=frag1
H 25.425000 27.661000 27.251000 adf.f=frag1
C 27.541000 26.980000 27.309000 adf.f=frag1
C 27.781000 27.369000 26.027000 adf.f=frag1
H 28.266000 26.451000 27.925000 adf.f=frag1
H 28.823000 27.287000 25.727000 adf.f=frag1
H 27.066000 27.797000 25.330000 adf.f=frag1
O 23.219000 27.243000 25.752000 adf.f=frag2 imol=1
H 22.533000 27.083000 25.042000 adf.f=frag2 imol=1
H 23.738000 26.403000 25.909000 adf.f=frag2 imol=1
O 27.812000 28.937000 30.049000 adf.f=frag2 imol=2
H 28.442000 28.831000 29.280000 adf.f=frag2 imol=2
H 26.915000 28.573000 29.797000 adf.f=frag2 imol=2
O 23.304000 28.960000 27.797000 adf.f=frag2 imol=3
H 23.864000 29.646000 27.332000 adf.f=frag2 imol=3
H 23.228000 28.146000 27.220000 adf.f=frag2 imol=3
End
End
Task SinglePoint
Engine ADF
Title Acrolein-H2O PBE/PW91K/DZ FDE single point with interaction energy
SymmetryTolerance 1e-2
STOFit
Relativity
Level None
End
XC
GGA PBE
End
ExactDensity
FDE
PW91K
GGAPOTXFD PBEx
GGAPOTCFD PBEc
FULLGRID
ENERGY
End
Fragments
frag1 t21.acrolein
frag2 t21.H2O type=FDE
End
EPrint
SFO NOEIG NOOVL NOORBPOP
SCF NOPOP
End
NoPrint BAS FUNCTIONS
NoSymFit
Excitations
LOWEST 4
ONLYSING True
End
FQQM
FORCEFIELD FQ
TOTALCHARGE 0.00
FDERESP
End
FQPar
O
CHI 0.189194
ETA 0.523700
SUBEND
H
CHI 0.012767
ETA 0.537512
SUBEND
End
EndEngine
EOF