From owner-chemistry@ccl.net Mon Dec 2 12:05:00 2013 From: "partha kundu partha1kundu{:}gmail.com" To: CCL Subject: CCL: scaling factor in frequency calculation Message-Id: <-49395-131202120249-25389-mhmGvCWKb97lUG8JeArnAA*server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=bcaec53fee9dce844804ec902555 Date: Mon, 2 Dec 2013 22:32:00 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu*o*gmail.com] --bcaec53fee9dce844804ec902555 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am trying to see the effect of Cu2+ binding on a ligand by Raman spectroscopy and trying to match those results with DFT. For the ligand, I got a very good match with the experimental spectrum after applying a scaling factor. However for the complex if I use the same scaling factor, I see some modes in the 1500-1700 cm-1 regions are underestimated. If I do not use any scaling factor in that the match is better. I am using lanl2dz ECP and basis set combination for Cu. Is it okay to use dual scaling (0.961 for 1000-1500 and 1 for the 1500-1700 region) for matching the experimental data. Then I can not directly compare my theoretical results with the experiment. Any suggestion would be of great help. Partha --bcaec53fee9dce844804ec902555 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear All,
I am trying to see the effect of Cu2+ binding on a li= gand by Raman spectroscopy and trying to match those results = with DFT. For the ligand, I got a= very good match with the experimental spectrum after applying a scaling fa= ctor. However for the complex if I use the same scaling factor, I see some = modes in the 1500-1700 cm-1 regions are underestimated. If I do not use any= scaling factor in that the match is better. I am using lanl2dz ECP and basis set combination for Cu. Is it okay to use dual scaling (0.= 961 for 1000-1500 and 1 for the 1500-1700 region) for matching the experime= ntal data. Then I can not directly compare my theoretical results with the = experiment. Any suggestion would be of great help.
Partha
=
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