clarify units of the Hessian matrix (grimme-lab#1188)

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
awvwgk · Feb 9, 2025 · 3bb036e · 3bb036e
1 parent ef197a9
commit 3bb036e
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/hessian.F90 b/src/hessian.F90
@@ -351,7 +351,7 @@ subroutine numhess( &
    ! non mass weigthed Hessian in hss
    hname = 'hessian'
    write(env%unit,'(a)')
-   write(env%unit,'("writing file <",a,">.")') hname
+   write(env%unit,'("writing file <",a,">, containing the non-mass-weighted Hessian matrix in atomic units (Eₕ/Bohr²).")') hname
    call wrhess(n3,hss,hname)
 
    ! non mass weigthed biased Hessian in hsb