We added the option decompose_elstat to the constructor of ADFFragmentJob class. It will perform extra calculations that allow you to obtain energy terms that constitute the electrostatic potential energy. These are the electron–electron repulsion, electron–nucleus attraction and nucleus–nucleus repulsion. This decomposition further decomposes the electron–nucleus attraction into the fragment terms. It does so by removing the electrons of one fragment and interacting it with the other fragment.
We also added the new electrostatic terms to the Result.properties.energy.elstat object, specifically the new total, Vee, Ven and Vnn terms.
We added the option
decompose_elstatto the constructor ofADFFragmentJobclass. It will perform extra calculations that allow you to obtain energy terms that constitute the electrostatic potential energy. These are the electron–electron repulsion, electron–nucleus attraction and nucleus–nucleus repulsion. This decomposition further decomposes the electron–nucleus attraction into the fragment terms. It does so by removing the electrons of one fragment and interacting it with the other fragment. We also added the new electrostatic terms to theResult.properties.energy.elstatobject, specifically the newtotal,Vee,VenandVnnterms.