Dipole is being calculated wrongly

For certain molecules – but not all the time – it seems like when I use:

no_reorient
no_com

I get an outrageous result for the dipole moment.

Has anyone noticed this?

Could you provide an example?

molecule mol {
-1 1
S -44.99700 -0.59100 -5.71000
O -45.26400 0.46900 -4.74200
O -46.19300 -1.39700 -5.94800
N -44.18900 -0.19500 -7.02500
C -43.94300 -1.74600 -4.79500
C -43.16400 0.67700 -6.93200
C -43.66700 -2.99000 -5.36800
H -44.04600 -3.21300 -6.35400
C -43.45100 -1.41600 -3.53400
H -43.67300 -0.44400 -3.12200
C -43.34500 1.98300 -6.46100
H -44.32800 2.28100 -6.13600
C -41.87200 0.29900 -7.31200
H -41.70900 -0.71300 -7.65400
C -42.94000 -3.93700 -4.65200
H -42.72800 -4.91500 -5.06400
C -42.72900 -2.36900 -2.81600
H -42.35000 -2.15500 -1.82500
C -42.28400 2.87800 -6.36800
H -42.46100 3.87700 -6.01300
C -40.80500 1.19900 -7.22800
H -39.81600 0.89100 -7.55100
C -42.48700 -3.62100 -3.37600
H -41.93820 -4.35890 -2.80960
C -41.01500 2.50800 -6.79000
H -40.20340 3.22050 -6.77980

no_reorient
no_com
}

set scf_type df
set basis aug-cc-pVTZ
set reference rks
set_num_threads(32)

e, wfn = energy(‘b3lyp-d3bj’, return_wfn=True)
oeprop(wfn, “MULLIKEN_CHARGES”)
mol.print_out()
print_variables()

The dipole moment of a charged molecule is not uniquely defined because it is inherently origin-dependent.

Yes, thanks. I thought I had set my preferred origin via the input coords ahead of time.

This topic was automatically closed 60 days after the last reply. New replies are no longer allowed.