示例:充电型号5(CM5)

Download CM5_chargemodel.run

#!/bin/sh


# With the key CM5 charge model 5 (CM5) atomic charges are calculated The CM5
# model is especially designed such that one can reasonably accurately predict
# dipole moments with only atomic CM5 charges. 


$ADFBIN/adf <<eor
Title Acetone
Atoms
 O       0.000000    0.000000    1.396962
 C       0.000000    0.000000    0.188800
 H       0.871902    1.314824   -1.265092
 C       0.000000   -1.275657   -0.611044
 H       0.000000    2.142271    0.042196
 H       0.000000   -2.142271    0.042196
 H       0.871902   -1.314824   -1.265092
 C       0.000000    1.275657   -0.611044
 H      -0.871902    1.314824   -1.265092
 H      -0.871902   -1.314824   -1.265092
end

Basis
   type TZP
   core none
End

CM5

XC
  Metagga.  M06-L
End
NumericalQuality good
eor

rm TAPE21 logfile


$ADFBIN/adf <<eor
Title Nitrobenzene
Atoms
 C       0.000000    0.000000   -2.503225
 C       0.000000    1.205864   -1.812565
 C       0.000000    1.214022   -0.427327
 C       0.000000    0.000000    0.239613
 C       0.000000   -1.214022   -0.427327
 C       0.000000   -1.205864   -1.812565
 H       0.000000   -2.131001    0.143627
 H       0.000000   -2.142362   -2.354096
 H       0.000000    2.142362   -2.354096
 H       0.000000    2.131001    0.143627
 H       0.000000    0.000000   -3.585546
 N       0.000000    0.000000    1.715151
 O       0.000000   -1.084613    2.278800
 O       0.000000    1.084613    2.278800
end

Basis
   type TZP
   core none
End

CM5

XC
  Metagga.  M06-L
End
NumericalQuality good
eor

rm TAPE21 logfile