Added option to perform electrostatic potential energy decomposition for ADFFragmentJob
#310
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We added the option
decompose_elstat
to the constructor ofADFFragmentJob
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 newtotal
,Vee
,Ven
andVnn
terms.