CCL: Cp-M-Cp bond angle

[Radoslaw Kaminski <rkaminski.rk a gmail.com>]

 Hi,

I'm a crystallographer but programs like Diamond, PLATON or maybe
 Mercury can do it very easily. I use Diamond 3 and it can read different types
 of files like e.g. XYZ ones so it can be used also with theoretical data.
 Mercury also. I'm sure there are lots of such programs. Is this answer your
 question at least partially? I don't know programs which could recognize Cp
 rings automatically and calculate appropriate angles, unfortunately.
 
Cheers,

Radek

2010/3/5 keetch keetch keeetch^^yahoo.com <owner-chemistry..ccl.net>

Dear CCL members,

 

    I have calculated the centroids and got the angle. I have sent the post to know whether it is possible to get the Cg-M-Cg angle directly from any programmes, which can calculate the centroids automatically. I am sorry for the inconvenience.

 

Krishna

--- On Fri, 5/3/10, Radoslaw Kaminski rkaminski.rk(!)http://gmail.com" target="_blank">gmail.com <owner-chemistry||ccl.net> wrote:

From: Radoslaw Kaminski rkaminski.rk(!)gmail.com <owner-chemistry||ccl.net>
Subject: CCL: Cp-M-Cp bond angle
To: "Bellie, Krishnamoorthy Sundaram " <keeetch||yahoo.com>
Date: Friday, 5 March, 2010, 8:22 PM

Hi,

What does it mean to view? You can calculate the centroids and than the angle. I don't understand the problem to be honest...

Cheers,

Radek

2010/3/5 Krishna B S bskimo*|*gmail.com <owner-chemistry++ccl.net>

Sent to CCL by: "Krishna B S" [bskimo_._gmail.com]
Dear CCL Members,

 Can anyone tell me, how to view the Cp(centroid)-M-Cp(centroide) Bond Angle from the optimized geometry?...

Thanks in advance...

krishna



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