From owner-chemistry@ccl.net Wed Aug 10 13:19:05 2005
From: "CCL" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: W:Freq SCRF in Gaussian
Message-Id: <-28957-050810130024-9353-jTKKlThOvCLwkE03HCXsVw() server.ccl.net>
X-Original-From: "Yiming  Zhang" <zhangy4() rpi.edu>


Sent to CCL by: "Yiming  Zhang" <zhangy4() rpi.edu>
I am running some Freq SCRF calucation to get free energy in PCM dielectric media. In the book "Exploring Chemistry with Electronic Stucture Methods" page 241 said "An SCRF frequency calculation at the two SCRF optimized structures. Note that frequency calculations must be run as a separate job step for SCRF calculations (Opt Freq does not do what might be expected)."

So does that mean I should always run OPT SCRF first, then run a single point Freq SCRF job? I understand for frequency calculation, it must be a optimized local minimum state. But why we can't do it in a single job? like OPT Freq SCRF?

I ask this because I want to make sure I am doing the right Freq calcualtion in PCM.