From owner-chemistry@ccl.net Sun Feb 25 15:25:00 2007
From: "Green Power powergreen-$-gmail.com" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL: periodic system with helical symmetry
Message-Id: <-33701-070225025146-30190-XQgbHFkI4CAcusvWbDmiOg~!~server.ccl.net>
X-Original-From: "Green Power" <powergreen{=}gmail.com>
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Date: Sun, 25 Feb 2007 00:56:49 -0500
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Sent to CCL by: "Green Power" [powergreen-x-gmail.com]

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Dear CCLers,

Is there any program doing DFT calculation on periodic system with helical
symmetry? Thanks


Tian

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Dear CCLers,<br><br>Is there any program doing DFT calculation on periodic system with helical symmetry? Thanks<br><br><br>Tian<br>

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From owner-chemistry@ccl.net Sun Feb 25 20:57:00 2007
From: "Zack Brown zackzb(0)gmail.com" <owner-chemistry()server.ccl.net>
To: CCL
Subject: CCL:G: Lanthanide Calcs
Message-Id: <-33702-070225192154-7374-jGEZnnk3xm75zeNV9uBfjA()server.ccl.net>
X-Original-From: "Zack  Brown" <zackzb_-_gmail.com>
Date: Sun, 25 Feb 2007 19:21:50 -0500


Sent to CCL by: "Zack  Brown" [zackzb,+,gmail.com]
Hi-

I have a metal complex which contains both a lanthanide (specifically Nd)and a ruthenium ion within an organic framework. I'd like to get some idea of the distance between these metals to compare to some experimental data, therefore I'd like to do some geometry optimizations of these structures and would welcome some suggestions as to what model chemistry to employ. 

I have seen references to DFT calculations with La metals, using ECP methodology. Would this be appropriate for the Ru ion as well? Could you also provide an example of the Gaussian03 syntax?

I have also come across the new AM1/Sparkle semi-empirical method, parameterized for trivalent Lanthanides (which I have here). The problem is that this method doesn't seem to be able to handle Ru as well. Is this correct?

Anyways, thanks for any suggestions you can give me.

Zack