AMBER: basis set for RESP calculation

From: Michel Becker <>
Date: Tue, 20 Mar 2007 21:43:10 +0100

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.



SMS schreiben mit WEB.DE FreeMail - einfach, schnell und
kostenguenstig. Jetzt gleich testen! ** []

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Mar 21 2007 - 06:07:40 PDT
Custom Search