I want to perform a test calculation of a nitrogen molecule in which one atom has a pseudopotential and the other does not.
I attach the input and output files for ORCA that were used for the calculation of gwfn.data.
In ORCA calculation dipole moment differs slightly from zero, which confirms the quality of the pseudopotential.
Code: Select all
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DIPOLE MOMENT
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X Y Z
Electronic contribution: 0.00000 -0.00000 -2.07568
Nuclear contribution : 0.00000 0.00000 2.07927
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Total Dipole Moment : 0.00000 -0.00000 0.00359
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Magnitude (a.u.) : 0.00359
Magnitude (Debye) : 0.00913
I could create a file with an empty pseudopotential for AE atom, but then the cusp condition for that atom would not be satisfied.
I'm completely confused, maybe I should come up with another test?
Best wishes, Vladimir.