11.7 Frozen-Density Embedding Theory

11.7.5 FDE-Man output

(May 16, 2021)

In general the FDE-Man output indicates all important stages of the embedding calculation, which are:

  1. 1.

    Generation of ρAref(𝐫),

  2. 2.

    Generation of ρB(𝐫),

  3. 3.

    Construction of the embedding potential,

  4. 4.

    Start of FDE-Man embedding calculation and

  5. 5.

    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 ρAI(𝐫). In addition, the non-electrostatic interactions with respect to the reference density ρAref(𝐫) are printed at the top of the FDE-Man summary.

Subsystem Energies
Embedded system (A) ΨAI|H^A+vemblin|ΨAI
Environment (B) EB=EvBHK[ρB]orEHF
Electrostatic Interactions
rho_A <-> rho_B Jint[ρA,ρB]=ρA(𝐫)ρB(𝐫)|𝐫-𝐫|d𝐫d𝐫
rho_A <-> Nuc_B VBnuc[ρA]=ρA(𝐫)vB(𝐫)d𝐫
rho_B <-> Nuc_A VAnuc[ρB]=ρB(𝐫)vA(𝐫)d𝐫
Nuc_A <-> Nuc_B VNANB=ijZiZj|Ri-Rj|
Non-Electrostatic Interactions
non-additive E_xc Excnad[ρAI,ρB]
non-additive T_s Tsnad[ρAI,ρB]
integrated v_xc nad ρAI(𝐫)vxcnad(𝐫)d𝐫
integrated v_T nad ρAI(𝐫)vTnad(𝐫)d𝐫
Final FDET energies
Delta_Lin (ρAI(𝐫)-ρAref(𝐫))vxc,Tnad(𝐫)d𝐫
Final Energy (A) EAemb[ΨAI,ρB]=ΨAI|H^A|ΨAI+Jint[ρAI,ρB]+VBnuc[ρAI]
+Exc,Tnad[ρAref,ρB]+Δlin[ρAI,ρAref,ρB]+VAnuc[ρB]+VNANB
Final Energy (A+B) EAemb[ΨAI,ρB]+EB
Table 11.9: Definition of output terms.