From owner-chemistry@ccl.net Sat May  8 01:11:01 2010
From: "Soaring Bear soaringbear*_*yahoo.com" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL: Method for Hydrogen Bonding
Message-Id: <-41821-100507231827-32633-B/UIWzXOEFksnrWAQDCWgw*|*server.ccl.net>
X-Original-From: Soaring Bear <soaringbear],[yahoo.com>
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Date: Fri, 7 May 2010 19:18:12 -0700 (PDT)
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Sent to CCL by: Soaring Bear [soaringbear##yahoo.com]
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H bonds are weak and variable so poorly parameterized by any comp method - =
an opportunity for further development.=A0=20

Soaring Bear Ph.D. Pharmacology  soaringbear at yahoo.com
=0Ahttp://soaringbear.com/nature/WeedsforNeeds.html
=0Ahttp://www.nlm.nih.gov/mesh/presentations/bear_2005_aug/index.htm
=0Aauthor of http://HerbMed.org & http://HerbInsight.com

--- On Thu, 5/6/10, Sanjay Bharathwaj computationalchemist.:.gmail.com <own=
er-chemistry() ccl.net> wrote:

> From: Sanjay Bharathwaj computationalchemist.:.gmail.com=20
Subject: CCL: Method for Hydrogen Bonding
Could you please let me know the methodseither HF, DFT (if so which functio=
nal) that helpsme to study the hydrogen bonded interaction.
I find from literatures, that MP2/Lanl2dz provides=0Athe best.But i think i=
t takes me long time for my system.In this regard, could you please let me =
know any othermethods (computationally cheap) that help me tosolve the prob=
lem.Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
Andhra pradhesh,India.
=0A=0A
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">H bonds are weak and variable so poorly param=
eterized by any comp method - an opportunity for further development.&nbsp;=
 <br><br>Soaring Bear Ph.D. Pharmacology  soaringbear at yahoo.com<br>=0Aht=
tp://soaringbear.com/nature/WeedsforNeeds.html<br>=0Ahttp://www.nlm.nih.gov=
/mesh/presentations/bear_2005_aug/index.htm<br>=0Aauthor of http://HerbMed.=
org &amp; http://HerbInsight.com<br><br>--- On <b>Thu, 5/6/10, Sanjay Bhara=
thwaj computationalchemist.:.gmail.com <i>&lt;owner-chemistry() ccl.net&gt;</=
i></b> wrote:<br><blockquote style=3D"border-left: 2px solid rgb(16, 16, 25=
5); margin-left: 5px; padding-left: 5px;"><br>From: Sanjay Bharathwaj compu=
tationalchemist.:.gmail.com <br>Subject: CCL: Method for Hydrogen Bonding<d=
iv id=3D"yiv1325572986"><div><br></div><div>Could you please let me know th=
e methods</div><div>either HF, DFT (if so which functional) that helps</div=
><div>me to study the hydrogen bonded interaction.</div><div><br></div><div=
>I find from literatures, that MP2/Lanl2dz provides</div>=0A<div>the best.B=
ut i think it takes me long time for my system.</div><div>In this regard, c=
ould you please let me know any other</div><div>methods (computationally ch=
eap) that help me to</div><div>solve the problem.</div><div>Dr. Sanjay Bhar=
athwaj Kumar,<br>Dharmendra Institute of Technology,<br>Andhra pradhesh,</d=
iv><div>India.<br>=0A</div>=0A</div></blockquote></td></tr></table>
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