Bugfix: ANC-opt hessian read-in error

grimme-lab · Dec 9, 2019 · a869138 · a869138
1 parent 655bc02
commit a869138
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/xtb/optimizer.f90 b/xtb/optimizer.f90
@@ -275,6 +275,8 @@ subroutine ancopt(iunit,ilog,mol,wfn,calc, &
       ! do not reset the hessian
       maxmicro = maxopt
       ex = .true.
+   else
+      ex = .false.
    endif
 
    call anc%allocate(mol%n,nvar,hlow,hmax)