In general the FDE-Man output indicates all important stages of the embedding calculation, which are:
Generation of ρrefA(𝐫),
Generation of ρB(𝐫),
Construction of the embedding potential,
Start of FDE-Man embedding calculation and
Final FDE-Man summary.
In the following table definitions of the terms printed to the output are collected. These quantities are printed for every state, i.e. for every ρIA(𝐫). In addition, the non-electrostatic interactions with respect to the reference density ρrefA(𝐫) are printed at the top of the FDE-Man summary.
Subsystem Energies | |
---|---|
Embedded system (A) | ⟨ΨIA|ˆHA+vlinemb|ΨIA⟩ |
Environment (B) | EB=EHKvB[ρB]orEHF |
Electrostatic Interactions | |
rho_A <-> rho_B | |
rho_A <-> Nuc_B | |
rho_B <-> Nuc_A | |
Nuc_A <-> Nuc_B | |
Non-Electrostatic Interactions | |
non-additive E_xc | |
non-additive T_s | |
integrated v_xc nad | |
integrated v_T nad | |
Final FDET energies | |
Delta_Lin | |
Final Energy (A) | |
Final Energy (A+B) |