Increase threshold for lowest freqs

Signed-off-by: Igor S. Gerasimov <[email protected]>
grimme-lab · Feb 27, 2025 · 63074f0 · 63074f0
1 parent a6eb672
commit 63074f0
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/detrotra.f90 b/src/detrotra.f90
@@ -43,7 +43,7 @@ subroutine detrotra4(linear,mol,h,eig)
 
     nn = 0
     do ii=1, n3
-       if(eig(ii).gt.0.05) cycle  ! only lowest checked
+       if(eig(ii).gt.5.0_wp) cycle  ! only lowest checked
 
        kk=0
        do j=1,mol%n