I am concerned about the units of the ESP in NWChem. Consider the data on HF in the output file:
1 a.u. = 9.07618 esu/cm ( or statvolts )
Point X Y Z Total Potential(a.u.) Diamagnetic shielding(a.u.)
1 F 0.00000 0.00000 -0.08806 -26.551580 27.123542
2 H 0.00000 0.00000 1.66031 -0.905417 6.053075
Now consider the same data from Gamess on the same molecule:
electric potential 1 a.u. = 9.076814E-02 esu/cm
Total Potential (a.u.) Diamagnetic shielding (a.u.)
F -26.554587 27.126252
H -0.902754 6.047740
Is it possible that NWChem has an error in the conversion factor from a.u. to esu/cm?
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