From owner-chemistry@ccl.net Mon Nov 16 17:44:00 2009
From: "Soaring Bear soaringbear:+:yahoo.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL:G: Mechanical and Electronic Embeddings
Message-Id: <-40696-091116021359-25637-n00+Rkv0puiljsa5u3KXIw(0)server.ccl.net>
X-Original-From: Soaring Bear <soaringbear**yahoo.com>
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Date: Sun, 15 Nov 2009 22:13:45 -0800 (PST)
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Sent to CCL by: Soaring Bear [soaringbear[a]yahoo.com]
that makes sense because steric is more blunt of a force than electrostatic=
=0A=0ASoaring Bear Ph.D. Pharmacology  soaringbear at yahoo.com=0Ahttp://so=
aringbear.com/nature/WeedsforNeeds.html=0Ahttp://www.nlm.nih.gov/mesh/prese=
ntations/bear_2005_aug/index.htm=0Aauthor of http://HerbMed.org & http://He=
rbInsight.com=0A=0A=0A--- On Sun, 11/15/09, Morad El-Hendawy M80elhendawy|a=
|yahoo.com <owner-chemistry-$-ccl.net> wrote:=0A=0A> Sent to CCL by: "Morad=
=A0 El-Hendawy"=0A> [M80elhendawy##yahoo.com]=0A> Hey every body!=0A> Durin=
g my perusal to ONIOM pages on Gaussian website, http://www.gaussian.com/g_=
tech/g_ur/k_oniom.htm, I=0A> found this statement: =0A> =0A> "For both mini=
ma and transition structures, it is usually=0A> more efficient to first opt=
imize using mechanical embedding=0A> and then perform a second optimization=
 with electronic=0A> embedding starting from the resulting structure (rathe=
r than=0A> trying to use electronic embedding from the beginning)"=0A> =0A>=
 I wonder if an expertise body tells us why it is preferred=0A> to start wi=
th mechanical embedding then electronic=0A> embedding? Detailed answer with=
 evidences (i.e. published=0A> papers)is preferred and more appreciated.=0A=
> Thanks a mil=0A> Morad El-Hendawy=0A> Ireland=0A> =0A> =0A> =0A> -=3D Thi=
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