CCL:G: Mechanical and Electronic Embeddings

[Soaring Bear <soaringbear**yahoo.com>]

 Sent to CCL by: Soaring Bear [soaringbear[a]yahoo.com]
 that makes sense because steric is more blunt of a force than electrostatic
 Soaring Bear Ph.D. Pharmacology  soaringbear at yahoo.com
 http://soaringbear.com/nature/WeedsforNeeds.html
 http://www.nlm.nih.gov/mesh/presentations/bear_2005_aug/index.htm
 author of http://HerbMed.org
 & http://HerbInsight.com
 --- On Sun, 11/15/09, Morad El-Hendawy M80elhendawy|a|yahoo.com
 <owner-chemistry-$-ccl.net> wrote:
 > Sent to CCL by: "Morad  El-Hendawy"
 > [M80elhendawy##yahoo.com]
 > Hey every body!
 > During my perusal to ONIOM pages on Gaussian website, http://www.gaussian.com/g_tech/g_ur/k_oniom.htm, I
 > found this statement:
 >
 > "For both minima and transition structures, it is usually
 > more efficient to first optimize using mechanical embedding
 > and then perform a second optimization with electronic
 > embedding starting from the resulting structure (rather than
 > trying to use electronic embedding from the beginning)"
 >
 > I wonder if an expertise body tells us why it is preferred
 > to start with mechanical embedding then electronic
 > embedding? Detailed answer with evidences (i.e. published
 > papers)is preferred and more appreciated.
 > Thanks a mil
 > Morad El-Hendawy
 > Ireland
 >
 >
 >
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