Minor corrections in units of output (amu to km/mol) and nicer supers…

…cripts of cm-1. (#426)
grimme-lab · Jan 28, 2021 · ecd51be · ecd51be
1 parent ef68d3b
commit ecd51be
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/src/hessian.F90 b/src/hessian.F90
@@ -388,9 +388,9 @@ subroutine numhess( &
 
    write(env%unit,'(a)')
    if(res%linear)then
-      write(env%unit,'(1x,a)') 'vibrational frequencies (cm-1)'
+      write(env%unit,'(1x,a)') 'vibrational frequencies (cm⁻¹)'
    else
-      write(env%unit,'(1x,a)') 'projected vibrational frequencies (cm-1)'
+      write(env%unit,'(1x,a)') 'projected vibrational frequencies (cm⁻¹)'
    endif
    k=0
    do i=1,n3

diff --git a/src/main/property.F90 b/src/main/property.F90
@@ -431,15 +431,15 @@ subroutine main_freq &
    allocate( xyz0(3,mol%n), h(3*mol%n,3*mol%n), bond(mol%n,mol%n), cn(mol%n), source = 0.0_wp )
 
    if(res%linear)then
-      write(iunit,'(1x,a)') 'vibrational frequencies (cm-1)'
+      write(iunit,'(1x,a)') 'vibrational frequencies (cm⁻¹)'
    else
-      write(iunit,'(1x,a)') 'projected vibrational frequencies (cm-1)'
+      write(iunit,'(1x,a)') 'projected vibrational frequencies (cm⁻¹)'
    endif
    call PREIGF(iunit,res%freq,res%n3true)
 
    write(iunit,'(1x,a)') 'reduced masses (amu)'
    write(iunit,'(8(i4,'':'',f6.2))') (i,res%rmass(i),i=1,res%n3)
-   write(iunit,'(1x,a)') 'IR intensities (amu)'
+   write(iunit,'(1x,a)') 'IR intensities (km·mol⁻¹)'
    write(iunit,'(8(i4,'':'',f6.2))') (i,res%dipt(i),i=1,res%n3)
    write(iunit,'(1x,a)') 'Raman intensities (amu)'
    write(iunit,'(8(i4,'':'',f6.2))') (i,res%polt(i),i=1,res%n3)