strange dipole derivatives

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4:34:30 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 cd $NWCHEM_TOP/src wget http://www.nwchem-sw.org/images/Dipder.patch.gz cd hessian/analytic make cd ../.. make link

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