From owner-chemistry@ccl.net Mon May 25 05:20:01 2009
From: "Saurabh Agrawal Saurabh.Agrawal!A!ucdconnect.ie" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: Experimental and theratical UV calculation
Message-Id: <-39367-090523145839-18122-DPZiv7JIofsr63Ied2eyNQ||server.ccl.net>
X-Original-From: Saurabh Agrawal <Saurabh.Agrawal,+,ucdconnect.ie>
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Date: Sat, 23 May 2009 18:57:52 +0100
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Sent to CCL by: Saurabh Agrawal [Saurabh.Agrawal---ucdconnect.ie]

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Hello,

I have calculated UV=A0absorption spectrum for some molecules using G=
aussian. With the following basis set and cards.

#p B3LYP/6-31g** TD(Singlet,NSTATES=3D15) guess=3Dread geom=3Dcheck

The results I got are considerably different from experimental result=
s.=20

1) Can we compare the theoretical results with experimental results? =
I appreciate if some one could send link for some basic notes on it.

Sincere regards,

Saurabh



Saurabh=A0Agrawal,
PhD Student,
Department of Chemical and Bioprocess=A0Engineering,
UCD, Belfield,
Dublin-4, Ireland



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Hello,<br><br>I have calculated UV&nbsp;absorption spectrum for some molecules using Gaussian. With the following basis set and cards.<br><br>#p B3LYP/6-31g** TD(Singlet,NSTATES=15) guess=read geom=check<br><br>The results I got are considerably different from experimental results. <br><br>1) Can we compare the theoretical results with experimental results? I appreciate if some one could send link for some basic notes on it.<br><br>Sincere regards,<br><br>Saurabh<br><br><br><br>Saurabh&nbsp;Agrawal,<br>PhD Student,<br>Department of Chemical and Bioprocess&nbsp;Engineering,<br>UCD, Belfield,<br>Dublin-4, Ireland<br>

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