From owner-chemistry ^at^ ccl.net Thu Aug 11 21:46:01 2016
From: "Zach Taber zachtaber1983|-|gmail.com" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: Radical transition state
Message-Id: <-52339-160811214143-17138-UhJXj1FH2e9dgkpGShV3xA _ server.ccl.net>
X-Original-From: "Zach  Taber" <zachtaber1983{=}gmail.com>
Date: Thu, 11 Aug 2016 21:41:42 -0400


Sent to CCL by: "Zach  Taber" [zachtaber1983###gmail.com]
My system contains an organic molecule which has a secondary carbon radical attacking a double bond. Is it OK to optimize ground state and transition state using a 6-31(d) basis set and then run a single point energy calculation at a higher level (6-31+G(3df,2p), or similar)? My main concern is if I would be missing something for not using a higher level basis set during the optimization of ground state and/or transition state. I think it is important to mention that I would be using a DFT method such B3PW91 or M06. Thanks