Bugs item #1954108, was opened at 2008-04-29 13:23
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Michael Banck (mbanck)
Assigned to: Nobody/Anonymous (nobody)
Summary: Gaussian extension: Geometry optimization before Frequency?
Initial Comment:
The Frequency option just runs a frequency analysis currently. However, assuming that the current coordinates are from an Avogadro force-field optimization, calculating the frequencies at a QM level of theory will be wrong in almost all cases. I suggest to make the Frequency option coupled with a geometry optimization first, the few(?) users who might really want to do a frequency analysis at that geometry (maybe they imported it from a previous Gaussian run) can still easily remove the gopt keyword manually. A patch is attached.
You can respond by visiting:
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