Add embd term to scc energy (grimme-lab#892)

Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
gorges97 · Mar 27, 2024 · de6389a · de6389a
1 parent 6b0f495
commit de6389a
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/scf_module.F90 b/src/scf_module.F90
@@ -903,7 +903,7 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &
    if (.not.allocated(scD4)) then
       energy = energy + ed
    endif
-   res%e_elec  = eel
+   res%e_elec  = eel + embd
    res%e_atom  = eat
    res%e_rep   = ep
    res%e_es    = ees