dear Jun Zhang,

= ; thanks a lot for your ans= wer.

with regards,

vijay&= nbsp;

From: Jun Zhang coolra= inbow=3D-=3Dyahoo.cn <owner-chemistry*o*ccl.net>
To: "Solomon, Vijay " <vijaysolomon_2005*o*yaho= o.co.in>
Sent: Tue, = 12 July, 2011 5:16:35 AM
Subject:<= /span> CCL: How to identify ICT in TDDFT calculations

Hello vijay:

A simple way is to draw the molecular orbitals and see if the orbit= als involved in the excitation is spatially separated within the molecule.<= /div>

Cheers up!

------= ----------------------------------------------------------
Jun Zhang (co= olrainbow^yahoo.ch)
Computational Chemistry Group
No.94, Weijinlu
= Nankai University
Tianjin, China

=E5=8F=91=E4=BB= =B6=E4=BA=BA=EF=BC=9A vijay solomon vijaysolomon_2005[a]yahoo.co= .in <owner-chemistry^ccl.net>
=E6=94=B6=E4=BB=B6=E4=BA=BA=EF=BC=9A "Zhang, Jun " <coolrain= bow^yahoo.cn>
=E5=8F=91=E9=80=81= =E6=97=A5=E6=9C=9F=EF=BC=9A 2011=E5=B9=B47=E6=9C=8812=E6=97=A5, = =E6=98=9F=E6=9C=9F=E4=BA=8C, =E4=B8=8A=E5=8D=88 12:56
=E4=B8=BB=E9=A2=98: CCL: How to identify ICT = in TDDFT calculations

Sent to CCL by: "vijay solomo= n" [vijaysolomon_2005[a]yahoo.co.in]
Dear cclrs,

&n= bsp; In many papers, people used to report the intramolecular= charge transfer (ICT)for the organic molecules from TDDFT calculations or just look into the HOMO/LUMO pictures of DFT outputs. what is the correct = way of assigning the ICT from DFT/TDDFT output. Is there any rule of thumb = available? or any tutorial or any important=0A papers?

thanks in adv= ance.

yours

vijay

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--0-1501439416-1310448498=:30331-- From owner-chemistry@ccl.net Tue Jul 12 12:44:00 2011 From: "Allouche Abdul-rahman allouche]![lasim.univ-lyon1.fr" To: CCL Subject: CCL: Visualize absorption spectra Message-Id: <-45070-110712121535-23039-rj5zPdTk2MIxX34XXBHuwg- -server.ccl.net> X-Original-From: Allouche Abdul-rahman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 12 Jul 2011 18:14:37 +0200 MIME-Version: 1.0 Sent to CCL by: Allouche Abdul-rahman [allouche|,|lasim.univ-lyon1.fr] Hello, Try Gabedit : gabedit.sourceforge.net Best regards, > Sent to CCL by: "ela guru -" [gsmaran07|a|rediffmail.com] > Dear ccl members, > > How to visualize absorption spectra from TDDFT output . Is there any software available? > > And could you suggest a possible software to merge experimental UV-spectra with theoretical UV-spectra? > > You help will be appreciate > > Thanks in advance > > ELA> > > -- Abdul-Rahman ALLOUCHE Fax : + (33) (0) 472431507 Email : allouche ~~ lasim.univ-lyon1.fr Web : http://sites.google.com/site/allouchear/