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|Link||Post Time||Author||Message Excerpt|
|328||26 Sep 2006, 10:09 AM CEST||Alexei Yakovlev||There was a bug in the adf2006.
When you have the following sequence of actions:
1. Frequency calculation
2. Geometry optimization with restart from the t21 file with frequencies. This is usually done for transition state search.
3. Analytical frequencies in the same run with the step #2.
So on the step 2+3 you have the following input in your file:
some optimization options here
The intention is that geometry is optimized starting from the geometry found in the restart file and then analytical frequencies are calculated for the final geometry. That's what you'd expect. The bug was causing the AnalyticalFreq code to think that it is doing a restart. Since there was already Hessian present in the restart t21 file, the AnalyticalFreq would produce frequencies based on that Hessian instead of calculating a new one. This has been fixed in 2006.01b.
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