From owner-chemistry@ccl.net Fri Feb 17 03:53:00 2017
From: "Kaushik Hatua kaushikhatua!=!yahoo.in" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL: TDDFT geometry optimization
Message-Id: <-52642-170217034610-19010-xBz9zx2R/HDps/BgEiTFuQ/a\server.ccl.net>
X-Original-From: Kaushik Hatua <kaushikhatua[]yahoo.in>
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Date: Fri, 17 Feb 2017 08:46:00 +0000 (UTC)
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Sent to CCL by: Kaushik Hatua [kaushikhatua#yahoo.in]
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Dear allI have a small querry regarding tddft geometry optimization of exci=
ted state of g09.=C2=A0
1. Following keyword is used
Opt TD (nstates=3D3, root=3D1) freq=3Dsavenormalmodes density=3Dcurrent
So what I obtained is, optimization of first singlet excited state followed=
 by vibrational analysis. Right?
2. I don't run freq keyword rather save the orbital in check point file and=
 run another job with the excited state geometry with guess=3Dread.
My point is what is the difference in this two process

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Dear all<div id=3D"yMail_cursorElementTracker_1487320726914">I have a small=
 querry regarding tddft geometry optimization of excited state of g09.&nbsp=
;</div><div id=3D"yMail_cursorElementTracker_1487321155086"><br></div><div =
id=3D"yMail_cursorElementTracker_1487321158152">1. Following keyword is use=
d</div><div id=3D"yMail_cursorElementTracker_1487320917466"><br></div><div =
id=3D"yMail_cursorElementTracker_1487320789911">Opt TD (nstates=3D3, root=
=3D1) freq=3Dsavenormalmodes density=3Dcurrent</div><div id=3D"yMail_cursor=
ElementTracker_1487320915288"><br></div><div id=3D"yMail_cursorElementTrack=
er_1487320866182">So what I obtained is, optimization of first singlet exci=
ted state followed by vibrational analysis. Right?</div><div id=3D"yMail_cu=
rsorElementTracker_1487320925902"><br></div><div id=3D"yMail_cursorElementT=
racker_1487320927366">2. I don't run freq keyword rather save the orbital i=
n check point file and run another job with the excited state geometry with=
 guess=3Dread.</div><div id=3D"yMail_cursorElementTracker_1487321051854"><b=
r></div><div id=3D"yMail_cursorElementTracker_1487321053253">My point is wh=
at is the difference in this two process<br><br><div id=3D"ymail_android_si=
gnature"><a href=3D"https://overview.mail.yahoo.com/mobile/?.src=3DAndroid"=
>Sent from Yahoo Mail on Android</a></div></div>
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