The embedding error in the total energy is computed as
|ΔE = EFDE[;] - EDFT[ρ]||(15.12)|
--err-energymust be used. This flag will required also the DFT calculation on the total system. In this case the converged SCF output file must be named
An example of session output for the computation of embedding energy
and energy error decomposition,
--err-energy flag is present, is the following:
FDE ENERGY (TOTAL SYSTEM): -200.99720391651 Ha FDE BINDING ENERGY: 4.960885 mHa 3.113002 kcal/mol FDE ENERGY ERROR: 2.003352 mHa ERROR ENERGY DECOMPOSITION coulomb contribution: -0.693026 mHa nuclear contribution: -3.136544 mHa exchange-correlation contribution: -1.156390 mHa kinetic contribution: 6.989320 mHawhere the FDE energy ( EFDE ), the FDE binding energy, the embedding energy error (ΔE ) and the error energy decomposition in its coulomb, nuclear, exchange-correlation and kinetic contributions are reported. This output is present at each FDE iteration.