AMBER Archive (2007)

Subject: AMBER: basis set for RESP calculation

From: Michel Becker (michelbeacker_at_web.de)
Date: Tue Mar 20 2007 - 14:43:10 CST

Dear amber users,

sorry for bothering you, I assume this question has been posed already several times.

During my search in the archive, I found that it's strongly recommanded to use as well for the geometry optimisation 6-31G* (NOT the ESP calculation), but actually I am quite sure, that I've read once here that some people used higher ones for the optimisation.

Am I wrong? I would be nice, if someone would be so kind and would give me a short answer.

Regards

Michel

        
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