From owner-chemistry@ccl.net Sun Jul  8 02:32:00 2007
From: "Mike hang mikehang2007]|[yahoo.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Frequency symmetry problem
Message-Id: <-34686-070707145120-26919-xYYHLAHjBAp2gRpNMe29jg|a|server.ccl.net>
X-Original-From: Mike hang <mikehang2007**yahoo.com>
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Date: Sat, 7 Jul 2007 10:50:50 -0700 (PDT)
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Sent to CCL by: Mike hang [mikehang2007*o*yahoo.com]

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Dear CCL users

I have perform Opt+Freq calculation with Gaussian 03 and the frequency symmetry obtained is ?A. what does this mean and how do I formally represent this frequency symmetry.
Any help will be greatly appreciated
thanks
mike

       
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Dear CCL users<br><br>I have perform Opt+Freq calculation with Gaussian 03 and the frequency symmetry obtained is ?A. what does this mean and how do I formally represent this frequency symmetry.<br>Any help will be greatly appreciated<br>thanks<br>mike<br><p>&#32;
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From owner-chemistry@ccl.net Sun Jul  8 08:30:00 2007
From: "Arvydas Tamulis tamulis##mserv.itpa.lt" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: TDDFT problems with squarine molecule
Message-Id: <-34687-070708080112-8347-RuevA3fbAOXR1V3c5MO9Hg^^^server.ccl.net>
X-Original-From: Arvydas Tamulis <tamulis]^[mserv.itpa.lt>
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Date: Sun, 8 Jul 2007 15:00:38 +0300 (EEST)
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Sent to CCL by: Arvydas Tamulis [tamulis^-^mserv.itpa.lt]
Dear Colleagues,

We have TDDFT problems with intermolecular electron charge transfer
(ICT) complex containing exotic squarine molecule and other van der Waals
forces bonded electron acceptor molecule.
Which DFT potential and basis set you will recommend for squarine molecule
which possesses four 90 valence bond angles in the center (i.e. possesses
high strains)?

With best regards,
Arvydas Tamulis