diff --git a/src/parsing/parse_xtbinput.f90 b/src/parsing/parse_xtbinput.f90 index 7aa39d9..197dafe 100644 --- a/src/parsing/parse_xtbinput.f90 +++ b/src/parsing/parse_xtbinput.f90 @@ -138,6 +138,7 @@ subroutine get_xtb_constraint_block(env,blk) case ('reference') !> a reference geometry (must be the same molecule as the input) + call env%ref%to(mol) call molref%open(kv%rawvalue) if (any(mol%at(:) .ne. molref%at(:))) then write (stdout,'(a,/,a)') '**ERROR** while reading xtb-style input:',&