=0A

Hi;

=0A

You may use energy decomposition analysis (EDA) scheme. This approach= is implemented in GAMESS package.

=0A

sincerely

=0A=

= =0A

Mehdi <= /FONT>

=0A

--------------------------------------------------------------------= ----------------------------------------------------------

=0A

`The= man who makes no mistakes does not usually make anything.'

=0A=

&nb= sp; = &nb= sp; Edward John Phelps (1822-1900)=0A

----------= ---------------------------------------------------------------------------= -----------------------------------------
Mehdi D. Esrafili=0A

Assistant P= rofessor of Physical Chemistry
Current address:&n= bsp;Department of Chemistry,

=0A

Faculty of Basic Sciences,University of

=0A

Margh= eh, Iran.

=0A

E-mail 1: m_e= srafili(a)yahoo.com
E-mail 2: = = esra= fili(a)maragheh.ac.ir

=0A

---------------------------------------------------= ---------------------------------------------------------------------------=

=0A

=0AFrom: Ron Cook cookrl:tda.com <owner-chemistry(a)ccl.ne= t>
To: "Esrafili, Meh= di D " <m_esrafili(a)yahoo.com>
Sent: Thu, June 16, 2011 8:24:15 PM
Subject: CCL: Non-covalent vs Covalent bo= nd

Sent to CCL by: "Ron Cook" [cookrl^^^tda.com]
Hi

Us= ing the information provided by Atoms in Molecules software (e.g. AIMALLor AIMPAC) specifically information provided on the bond critical pointswill answer your questions

Ronald Cook
Principal Scientist
T= DA Research, Inc.

-----Original Message-----
> From: owner-che= mistry+cookrl=3D=3Dtda.com.:.ccl.ne= t
[mailto:owner-chemistry+cookrl=3D=3Dtda.com.:.ccl.net] On = Behalf Of Eliac Brown
Eliacbrown-x-yahoo.com
Sent: Thursday, June 16, 2011 7:28 AM
To:= Cook, Ronald L
Subject: CCL: Non-covalent vs Covalent bond

= Sent to CCL by: "Eliac Brown" [Eliacbrown-,-yahoo.com]
Dear AllFirst of all, thanks for your help over my last post (especial thanks toNicho
Demus and Serghei Glinca)
I have a fundamental question here= , I have searched for its answer but
couldn't find one.
* Is t= here a relation/equation can be used to distinguish a bond as a non-
cov= alent bond or Covalent bond?
the problem is that I used a software to ge= t contact between two atoms in
crystal structures (inter-molecular cont= act), but I found some of the
results
have distance very short compared to the = vdw radii. I think it is a
technical
error, so I need to clean the d= ata. what can I do?
In addition, what is the scientific difference betwe= en Contact, bond, and
interaction? A lot of papers using contact in the= position of bond, is that
right scientifically?
Thanks in advance a= nd forgive me if my questions were not at the same level
of
the mail= ing list.
Eliachttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www= .ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

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