From a869138d60c6fd0759046d6ec1af4ea58d3898d0 Mon Sep 17 00:00:00 2001 From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Date: Mon, 9 Dec 2019 13:34:08 +0100 Subject: [PATCH] Bugfix: ANC-opt hessian read-in error --- xtb/optimizer.f90 | 2 ++ 1 file changed, 2 insertions(+) diff --git a/xtb/optimizer.f90 b/xtb/optimizer.f90 index 5277ac4e5..9abfe4eac 100644 --- 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)