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Date: Wed, 27 Sep 2006 07:00:01 +0200
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Forum: Announcements

Topic: a question about bugfix

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: restart some_restart_file.t21 Geometry some optimization options here End AnalyticalFreq End 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. Alexei

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Received on 2006-09-27 07:00:02