CCL: Potential energy scan and Transition state
- From: "Henry Martinez" <hmartine * gmail.com>
- Subject: CCL: Potential energy scan and Transition state
- Date: Wed, 3 Nov 2010 23:16:22 -0400
Sent to CCL by: "Henry Martinez" [hmartine+*+gmail.com]
I would like to do a potential energy scan (PES) with a Transition State (TS) at
the same time. I
mean, when the scan gets to the correct distance where the transition state
happens I would
like it to be calculated. Is that possible? If so, how the input should looks
like? Anybody could
give me an example with a simple SN2 reaction? Thanks a lot for the help.