From owner-chemistry@ccl.net Tue Feb 7 18:59:00 2012 From: "John McKelvey jmmckel+/-gmail.com" To: CCL Subject: CCL: excitation energies from ZIndo calcualtions Message-Id: <-46260-120207185636-26547-TETc0Zhl+ZDJeYPTyxbngw::server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=14dae9c09a9e056b2c04b86887bf Date: Tue, 7 Feb 2012 18:56:28 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel : gmail.com] --14dae9c09a9e056b2c04b86887bf Content-Type: text/plain; charset=ISO-8859-1 Any method has to be calibrated, particularly ZINDO and other semiempirical methods, even ab initio and DFT. Do a modest set of test molecules with geometries from methods like B3LYP/6-31G* in order to eliminate geometry as a contributing factor. John McKelvey On Tue, Feb 7, 2012 at 4:09 PM, JJ Liu j.liu(~)louisville.edu < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "JJ Liu" [j.liu:-:louisville.edu] > Hi, All > > My ZIndo calculation gives me the excitation energies. I know > experimentally > the S1-->S0 energy. So, should I shift all the excitation energies, or > should I > scale them? > > Thank you > > J.J.> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel++gmail.com --14dae9c09a9e056b2c04b86887bf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Any method has to be calibrated, particularly ZINDO and other semiempirical= methods, even ab initio and DFT.=A0 Do a modest set of test molecules with= geometries from methods like B3LYP/6-31G* in order to eliminate geometry a= s a contributing factor.

John McKelvey



On Tue, Feb 7, = 2012 at 4:09 PM, JJ Liu j.liu(~)louisvill= e.edu <= owner-chemistry++ccl.net> wrote:

Sent to CCL by: "JJ =A0Liu" [j.liu:-:louisville.edu]
Hi, All

My ZIndo calculation gives me the excitation energies. I know experimentall= y
the S1-->S0 energy. So, should I shift all the excitation energies, or s= hould I
scale them?

Thank you

J.J.



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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel++gmail.com
--14dae9c09a9e056b2c04b86887bf--