| 2:17:39 PM PDT - Tue, Jul 18th 2017 |
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Proof of an error using an H atom
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The potential energy of H in the ground state is exactly 27.2116 Volts
The calculated potential energy = constant * 299.7925 * the calculated value in A.U.
The value, 299.7925 is the conversion from esu/cm to volts where esu / cm are the units of the electrostatic potential energy in NWChem or Gamess.
constant(NWChem) = 9.07618, constant(Gamess)=0.09076814
V(Gamess) = 0.09076814 * 299.7925 * (-0.990160) = -26.943845 Volts
V(NWChem) = 9.07618 * 299.7925 * (-0.990745) = -2695.788108 Volts
V(Exact) = 27.2116 Volts
The results suggest that NWChem may have an error in the conversion constant.
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