Dplot output charge density, total number of electron incorrect


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Quote:Yiy Oct 16th 7:42 am
Dear NwChem Users,

I want to calculate the total charge density in a cube file by mp2 method.


Yi Yao,
1) Your input file is computing the electron density of the HF wavefunction, since MP2 is a perturbative method
that does not generate a new wavefunctions.
2) Could you please provide the results of your integration Python script?

Cheers, Edo