dear sir,
it is very progrmme. make the course to be onl= ine so that we also will learn from your presentations.

*****************************

N.= Venkatramaiah

c/o Dr.R. Venkatesan

Research Scholar

De= pt. of Chemistry

Pondicherry University

Pondicherry-605014

******************************

----- Original Message ----
From: omar Deeb deeb2000il]_[yahoo.com &= lt;owner-chemistry,+,ccl.net>
To: "Nutalapati, Venkmatramaiah "= <nvenkat83,+,yahoo.co.in>
Sent: Sunday, 7 October, 2007 3:43:10 PM<= br>Subject: CCL: Drug design course

Dear CCL users,

I would like to give a drug design course to the 5th year Pharmacy student= s.

I will appreciate any comments or suggestions concerning thi= s course including textbook, lecture notes, handouts, power point presentat= ion, excercises ...etc

Thanks in advance

Dr. Omar Deeb

Al-Quds University

Jerusalem

=0A

Tonight's top pick= s. What will you watch tonight? =0APreview the hottest shows on Yahoo! TV. =0A

=0A=0A=0A

5, 50, 500= , 5000 - Store N number of mails in your inbox. Click here. --0-98414426-1191835934=:67506-- From owner-chemistry@ccl.net Mon Oct 8 16:27:01 2007 From: "Adam Hunter spacyhunter_._gmail.com" To: CCL Subject: CCL:G: Any atomic CI code with a high precision? Message-Id: <-35348-071008153708-9707-ZimWDxG6+muC48MoJ2hOcA\a/server.ccl.net> X-Original-From: Adam Hunter Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 08 Oct 2007 11:38:55 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Hunter [spacyhunter+*+gmail.com] hi, all, Is there any atom CI code which can do very accurate calculations? I mean it can carry out CI (multi-reference prefered) calculations with Slater basis set, or it can do Hylleraas type variational calculations on atoms. Any program based on Gaussian basis set is not appropriate. Anybody knows about this? Thank you very much in advance! best regards Adam From owner-chemistry@ccl.net Mon Oct 8 21:19:01 2007 From: "Sina T reli sinatureli|gmail.com" To: CCL Subject: CCL: A Question About Z-Matrix and Mopac Inputs Message-Id: <-35349-071008211825-24971-jDQMNZPhiE960rJj+/LH7w!=!server.ccl.net> X-Original-From: "Sina T reli" Date: Mon, 8 Oct 2007 21:18:22 -0400 Sent to CCL by: "Sina T reli" [sinatureli-x-gmail.com] Hello, I want to run a calculation with mopac in which I need to freeze some atoms. I was looking at the FAQ of mopac and it says in the z-matrix input format there are two types of information, one of which is the atomic coordinates which should supposedly be in the form: H -1.31 1 0.12 1 1.89 1 where if I change the 1's to 0's the atoms will be frozen. However the only information in the Z-matrix files are in the form of H 1.092 1 120.615 1 179.979 1 10 9 11 which state the bond distances, angles and dihedgral angles of the given atom to other atoms. I tried to create both z-matrix and xyz files using hyperchem and downloaded some samples from the website but none of them seems to contain the atoms coordinate in the form given (xyz does contain coordinates but then it is only a list of coordinates with nothing, no 0's or 1's near the coordinates). How can I create mopac input files in which I can freeze atoms by the form given above? Thanks alot... From owner-chemistry@ccl.net Mon Oct 8 22:30:01 2007 From: "Steve Gwaltney drg51]|[ra.msstate.edu" To: CCL Subject: CCL:G: Any atomic CI code with a high precision? Message-Id: <-35350-071008190252-5288-Kgag8lIxvL3+EqNaX/G/SA|a|server.ccl.net> X-Original-From: Steve Gwaltney Content-transfer-encoding: 7BIT Content-type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 08 Oct 2007 17:02:50 -0500 MIME-version: 1.0 Sent to CCL by: Steve Gwaltney [drg51/a\ra.msstate.edu] Many years ago I used the ATOMCI program of Sasaki and co-workers, which is designed to do multi-reference CI calculations on atoms using Slater functions. At the time the ATOMCI was available through IBM's MOTECC program, but a quick search did not yield any information about how to get it now. Steve Gwaltney Adam Hunter spacyhunter_._gmail.com wrote: > > Sent to CCL by: Adam Hunter [spacyhunter+*+gmail.com] > hi, all, > Is there any atom CI code which can do very accurate calculations? I > mean it can carry out CI (multi-reference prefered) calculations with > Slater basis set, or it can do Hylleraas type variational calculations > on atoms. Any program based on Gaussian basis set is not appropriate. > Anybody knows about this? Thank you very much in advance! > best regards > Adam -- Dr. Steven Gwaltney Phone: 662-325-7602 Assistant Professor Fax: 662-325-1618 Department of Chemistry, Mail: Box 9573 Center for Environmental Health Sciences, Mississippi State University and HPCC Center for Computational Sciences Mississippi State, MS 39762 From owner-chemistry@ccl.net Mon Oct 8 23:31:00 2007 From: "jinyao wang wangjy###ciac.jl.cn" To: CCL Subject: CCL:G: for help Message-Id: <-35351-071008074652-5471-4X4PxMtV4LHfK0NH/45eaA.:.server.ccl.net> X-Original-From: "jinyao wang" Date: Mon, 8 Oct 2007 07:46:49 -0400 Sent to CCL by: "jinyao wang" [wangjy|-|ciac.jl.cn] Hello, I am calculating the carbonyl vibration frequency of the acetone which is in the supercritical carbon dioxide. I have known the the carbonyl has interaction with carbon dioxide. In experiment,the carbonyl frequencies are various with the pressures of the supercritical carbon dioxide. I am wondering how to calculate these with GAUSSIAN03. Any advice is appreciated