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forum:data:2020:orbital_energies [2020/03/31 14:05] (current)
Helene Created from the form at forum:start
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 +====== Orbital energies ======
 +;;#
 +asked by [[mailto:​helene.giraud@protonmail.com|Helene]] (2020/03/31 14:05)
 +;;#
 +== ==
 +<WRAP center box 100%>
 +Hello,
 +
 +I am used to looking at the energies of one-particle functions in DFT calculations. These make sense to me.
 +
 +When doing ligand-field calculations with Quanty the energy of the configurations are written in terms of orbital energies. However, these values are not consistent with my assumptions. Are there other contributions to these energies that would make them "​compatible"​ with the DFT results? If there are how can these be printed in Quanty.
 +
 +Thank you for your help.
 +</​WRAP>​
 +
 +~~DISCUSSION|Answers~~
  
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