From owner-chemistry@ccl.net Tue Mar 31 01:16:00 2015
From: "Abhijit Dutta adutta.chem89,,gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: sir
Message-Id: <-51210-150330024751-17214-zAf661SsH3X55gS09N0HhQ ~ server.ccl.net>
X-Original-From: Abhijit Dutta <adutta.chem89::gmail.com>
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Date: Sun, 29 Mar 2015 23:47:45 -0700
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Sent to CCL by: Abhijit Dutta [adutta.chem89#%#gmail.com]
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Actually i am working on dft study of mixed bimetallic small cluster,
specially Rh-Mn cluster with DMOL3 software. But i am not able to find out
the binding energy of these clusters , actually i follow some formula to
calculate the B.E as mentioned in the paper . My calculated B.E are
following reversed trend than their literature values.
  I also find that binding energy term mentioned in the output file of
DMOL3, these values are somewhat similar to the literature. Can I take
these binding energy values from the output file.
Please give me suggestion

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<div dir=3D"ltr">Actually i am working on dft study of mixed bimetallic sma=
ll cluster, specially Rh-Mn cluster with DMOL3 software. But i am not able =
to find out the binding energy of these clusters , actually i follow some f=
ormula to calculate the B.E as mentioned in the paper . My calculated B.E a=
re following reversed trend than their literature values.<div>=C2=A0 I also=
 find that binding energy term mentioned in the output file of DMOL3, these=
 values are somewhat similar to the literature. Can I take these binding en=
ergy values from the output file.</div><div>Please give me suggestion</div>=
</div>

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From owner-chemistry@ccl.net Tue Mar 31 05:10:01 2015
From: "Ambrish K Srivastava ambrishphysics%a%gmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: sir
Message-Id: <-51211-150331050853-22900-3Bjxq7+2oPwdyOjhL1hcBA:_:server.ccl.net>
X-Original-From: Ambrish K Srivastava <ambrishphysics]_[gmail.com>
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Date: Tue, 31 Mar 2015 14:38:47 +0530
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Sent to CCL by: Ambrish K Srivastava [ambrishphysics+/-gmail.com]
Dear Abhijit,
I am not familiar with DMOL3 package, but recently we have studied
very small clusters of Rh and Mn. Along with some other parameters, we
have also calculated the binding energy of these clusters. I hope that
you find this helpful. Please refer to:
A.K. Srivastava, N. Misra, Comput. Theor. Chem. 1047 (2014) 1-5.

On 3/30/15, Abhijit Dutta adutta.chem89,,gmail.com
<owner-chemistry .. ccl.net> wrote:
> Actually i am working on dft study of mixed bimetallic small cluster,
> specially Rh-Mn cluster with DMOL3 software. But i am not able to find out
> the binding energy of these clusters , actually i follow some formula to
> calculate the B.E as mentioned in the paper . My calculated B.E are
> following reversed trend than their literature values.
>   I also find that binding energy term mentioned in the output file of
> DMOL3, these values are somewhat similar to the literature. Can I take
> these binding energy values from the output file.
> Please give me suggestion
>


-- 
*Ambrish K. Srivastava
CSIR Senior Research Fellow
Department of Physics
University of Lucknow
Lucknow, India-226007*
Google Scholar: http://scholar.google.co.in/citations?user=XTcgp1EAAAAJ