CCL: Radical transition state
- From: "Zach Taber"
<zachtaber1983{=}gmail.com>
- Subject: CCL: Radical transition state
- 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