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Confusing energy parts with self-consistent D4

Open awvwgk opened this issue 2 years ago • 0 comments

The D4 energy is currently collected from a selfconsistent, pairwise and a non-selfconsistent, ATM contribution. The selfconsistent part is included in the electronic energy, while the dispersion energy shows both contribution. Therefore, the parts do not add up completely which is confusing.

A better representation for the energy parts is needed accounting for all energy parts.

awvwgk avatar Jun 27 '22 14:06 awvwgk