Add embd term to scc energy (#892)

grimme-lab · Oct 31, 2023 · 98043ed · 98043ed
1 parent 82e5569
commit 98043ed
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