Example: Charge model 5 (CM5)

Download CM5_chargemodel.run

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. Only first molecule of the example is shown.

$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
End Input
eor