CCL: Obtaining dipole derivatives wrt x,y,z axes from a freq calc in
g09
- From: "Dom Esan" <desan2^uic.edu>
- Subject: CCL: Obtaining dipole derivatives wrt x,y,z axes from a
freq calc in g09
- Date: Mon, 17 Aug 2015 12:47:30 -0400
Sent to CCL by: "Dom Esan" [desan2{=}uic.edu]
Good day all,
I was having some issues about how to obtain dipole derivatives with
respect to the x, y, and z components of the different normal modes in my
molecule from a g09 calculation. However, going through the ccl.net
archives, I realized I'd to include iop(7/33=1) with the freq keyword.
The issue I'm having now is that including iop(7/33=1) for a opt/freq
calculation does not output the dipole derivatives with respect to the x,
y, and z components of each mode. Instead, it just gives the intensities
for each mode. But, if I run a freq calculation alone, everything is fine
(I get the x, y, and z components).
My questions:
- is there a way I can run the opt/freq job with this iop(7/33=1)
included in the route section and get an output which includes the dipole
derivatives with respect to the x, y, and z components of the different
normal modes?
- if I choose to do an opt/freq calculation then run a freq calculation
> from the optimized geometry with the iop(7/33=1) option included (so as
to get the x, y, and z components of the dipole derivatives), the
frequency calculation often fails (convergence failure) or takes even
longer to complete than the opt/freq step. What might be wrong here?
Thanks for your anticipated assistance.