From NWChem
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| 8:41:01 AM PST - Tue, Jan 7th 2014 |
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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
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