strange dipole derivatives

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Clicked A Few Times
Threads 3
Posts 8
7:41:01 AM PST - Tue, Jan 7th 2014
Hello,

I calculated the dipole derivative matrix of HF molecule at the HF/3-21G level. The matrix in *.fd_ddipole after edits is

         X          Y          Z

   -0.4827     0.0000     0.0000

    0.0000    -0.4827     0.0000

    0.0000     0.0000    -0.1798

    0.4827     0.0000     0.0000

    0.0000     0.4827     0.0000

    0.0000     0.0000     0.1798

which agrees with the result of other programs. However in the output file, the matrix (in a.u.) is

         X          Y          Z

   -0.4445     0.0000     0.0000

    0.0000    -0.4445     0.0000

    0.0000     0.0000    -0.9156

    0.4445     0.0000     0.0000

    0.0000     0.4445     0.0000

    0.0000     0.0000     0.9156

Is this a bug?

Input:

start test



geometry

 zmatrix

 F

 H  1 FH

 variables

  FH    0.93745291

 end

end



basis spherical

 H library 3-21g

 F library 3-21g

end



hessian

   print hess_follow

end



task scf frequencies

Forum Vet
Threads 6
Posts 1012
3:34:30 PM PST - Tue, Jan 7th 2014
Intermediate value
Zork
The value of the dipole derivative you printed (using the hess_follow printign option) is the final value.
If you apply the patch
http://www.nwchem-sw.org/images/Dipder.patch.gz
you will get the dipole derivative printed in any analytical frequency calculation.

Here is how to apply to the patch


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