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Date: Tue, 10 Oct 2006 07:00:01 +0200
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Forum: ADF and ADF-GUI discussions

Topic: Which one is better, analytical freq or numerical freq ?

Link	Post Time	Author	Message Excerpt
350	09 Oct 2006, 11:10 AM CEST	Erik van Lenthe	The analytical method for the calculation of frequencies for ZORA if one has frozen cores contains a bug in ADF2006.01 and ADF2006.01b. We hope to fix this in newer versions of ADF. Thanks for reporting this bug. Thus for ZORA and frozen cores the numerical frequencies are better. You can also use ZORA with all electron basis sets, then the numerical and analytical frequencies should be close.

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Received on 2006-10-10 07:00:02