diff --git a/src/hessian.F90 b/src/hessian.F90 index fe7360373..abf6d181b 100644 --- a/src/hessian.F90 +++ b/src/hessian.F90 @@ -176,6 +176,7 @@ subroutine numhess( & call axis(mol%n,mol%at,mol%xyz,aa,bb,cc) if(cc.lt.1.d-10) res%linear=.true. step2=0.5_wp/step + calc%accuracy=set%accu_hess ! set SCC accuracy for numerical Hessian ! h = 0.0_wp htb = 0.0_wp @@ -244,7 +245,8 @@ subroutine numhess( & deallocate (calc_intensity, h_dummy) end if endif - + + calc%accuracy=set%acc ! reset SCC accuracy ! ! Hessian done ----------------------------------------------------------- !! ======================================================================== @@ -540,7 +542,6 @@ subroutine numhess( & enddo end if - end subroutine numhess subroutine numhess_rmsd( &