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Forum: ADF

Topic: Why ZPE is not calculated when "allow" is open

Link	Post Time	Author	Message Excerpt
121	15 Apr 2006, 03:04 PM CEST	bluemolecule	Hi, all I find the information that" Zero-Point Energy is not computed with the ALLOWED option set" after a frequency calculatoin with use of "symm" and "allow" to save time. Geometry freq symm allowed smooth conservepoints end It seems that ZPE can be computed only if "Allowed" is closed. Why?

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Received on 2006-04-16 07:00:01