From owner-chemistry@ccl.net Fri Feb 26 18:35:01 2016
From: "Vijay Singh Parmar vsparmar(_)iiserb.ac.in" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: DFT, Broken-symmetry on MOF
Message-Id: <-52059-160226102739-5317-ZwLwkEEX84pIn/wNYsdY1A+/-server.ccl.net>
X-Original-From: Vijay Singh Parmar <vsparmar^iiserb.ac.in>
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Date: Fri, 26 Feb 2016 20:57:04 +0530
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Sent to CCL by: Vijay Singh Parmar [vsparmar(-)iiserb.ac.in]
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Respected computational chemists,

I am a beginner at computational chemistry.

I want to perform a broken-symmetry calculation in order to find the
exchange interactions in my Dy-MOF(metal-organic frameworks) Using
gaussian09 or ORCA or ADF. I tried for a Di-nuclear complex but i dont get
how to do the same for a MOF, should i use the assymetric unit only or more
number of atoms somehow?

please help! Thanks in advance


Vijay Singh Parmar
Department of Chemistry
Contact: +91-9691888500
IISER Bhopal
Bhouri

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<div dir=3D"ltr">Respected computational chemists,<br><br>I am a beginner a=
t computational chemistry.<div>=C2=A0<br>I want to perform a broken-symmetr=
y calculation in order to find the exchange interactions in my Dy-MOF(metal=
-organic frameworks) Using gaussian09 or ORCA or ADF. I tried for a Di-nucl=
ear complex but i dont get how to do the same for a MOF, should i use the a=
ssymetric unit only or more number of atoms somehow?<br><br>please help! Th=
anks in advance<br><br><div><br></div><div><div class=3D"gmail_signature"><=
div dir=3D"ltr"><div><div dir=3D"ltr"><div><div dir=3D"ltr"><div><div><div>=
<div><div><font face=3D"garamond,serif" color=3D"#3d85c6">Vijay Singh Parma=
r</font></div></div></div><font face=3D"garamond,serif" color=3D"#3d85c6"><=
font size=3D"2">Department of Chemistry</font>=C2=A0</font></div><div><font=
 face=3D"garamond,serif" color=3D"#3d85c6">Contact: +91-9691888500</font></=
div><font face=3D"garamond,serif" color=3D"#3d85c6">IISER Bhopal<br></font>=
</div><font face=3D"garamond,serif"><font color=3D"#3d85c6">Bhouri</font><b=
r></font></div></div></div></div></div></div>
</div></div></div>

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