Subject: Normal modes with ADF99

From: David De Vito <[email-masked]>
Date: Mon, 27 Dec 1999 08:47:44 +0100

Good Morning and best wishes to all the Scientist Community !

I have some problems with frequencies calculations with ADF 99. I obtain a
lot of imaginary modes even if the structure seems to be optimized (I have
already successfully performed the jobs at HF level). Could someone help me,
giving some advices about displacements to use (cartesian vs z-mat),
symmetry or numerical precision ?

The second question is is there any programm that allows me to visualize the
normal modes ? We are using the Cerius 2 package, but the new TAPE21 files
aren't compatible with our version of Cerius 2.

Thank you very much for the preciously help !

Best regards, D. De Vito from Geneva, Switzerland.

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D. De Vito
Department of Physical Chemistry
Group of Prof. Weber (Computational Chemistry)
University of Geneva
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