The embedding error in the total energy is computed as

ΔE = E^{FDE}[;] - E^{DFT}[ρ] |
(15.12) |

where

`--err-energy`

must 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
`output.dscf`

.
An example of session output for the computation of embedding energy
and energy error decomposition[155],
when `--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 (

`fde.input`

option: `err-energy=1`

TURBOMOLE M