diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F index ff75c3206c..a24de7caff 100644 --- a/src/solvation/hnd_coschg.F +++ b/src/solvation/hnd_coschg.F @@ -1176,9 +1176,13 @@ c elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1) c solnrg= pt5* allefc + elambda solnrg = pt5*allefc + ecos = pt5*(atmefc-elcefc) c COSMO contribution Alternative 2 (Ref.[1] Eq.(11)) c ecos = pt5*(atmefc-elcefc)+elambda - ecos = pt5*(atmefc-elcefc) +c add lagrangian multiplier correction to the energy +c when the potential is not corrected +c + if(.not.cosmo_ptcor) ecos=ecos+elambda if (oprint_energies) then write(luout,*)'Alternative 2'