strange dipole derivatives


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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
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://nwchemgit.github.io/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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