From owner-chemistry@ccl.net Tue Nov 15 01:07:00 2005 From: "Wright, Terry (MDL US) T.Wright#mdl.com" To: CCL Subject: CCL: Second Call for Papers: CINF symposium on Advances in Reaction in formatics - ACS Atlanta, March 26-30 Message-Id: <-29962-051114173004-28989-uS6X5l7o7j3UVVQ4+Rwe6A ~ server.ccl.net> X-Original-From: "Wright, Terry (MDL US)" Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C5E96A.463809D0" Date: Tue, 15 Nov 2005 07:25:10 +0900 MIME-Version: 1.0 Sent to CCL by: "Wright, Terry (MDL US)" [T.Wright#,#mdl.com] This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C5E96A.463809D0 Content-Type: text/plain Dear Colleagues: You are invited to participate in the following symposium for the Atlanta ACS, March 26-30: Advances in Reaction informatics - New Tools and Technologies to Improve Synthesis Planning This symposium will cover all aspects of reaction database technologies, including: New tools for searching and manipulation of reaction results Technologies for linking, integration of reaction information from disparate sources Faster and more efficient search applications New methods of database design and construction Reaction registration systems Reaction prediction and synthetic route building applications Integrating in-house data with commercial data sources Integration of reaction databases with reporting tools and other external applications. If you are interested in being a speaker for this symposium, please submit an abstract via the ACS OASYS system. A direct link to the CINF sessions is below: http://oasys.acs.org/acs/231nm/cinf/papers/index.cgi The deadline for abstract submission is November 23. Please contact me if you have any questions. Thank you. Terry Terry Wright MDL Information Systems 14600 Catalina Street San Leandro, CA 94577 Phone: 510-357-2222 ext. 1392 Email: terryw ~~ mdli.com ------_=_NextPart_001_01C5E96A.463809D0 Content-Type: text/html

 

Dear Colleagues:

 

You are invited to participate in the following symposium for the Atlanta ACS, March 26-30:

 

 

Advances in Reaction informatics - New Tools and Technologies to Improve Synthesis Planning

 

This symposium will cover all aspects of reaction database technologies, including:

 

New tools for searching and manipulation of reaction results

 

Technologies for linking, integration of reaction information from disparate sources

 

Faster and more efficient search applications

 

New methods of database design and construction

 

Reaction registration systems

 

Reaction prediction and synthetic route building applications

 

Integrating in-house data with commercial data sources

 

Integration of reaction databases with reporting tools and other external applications.

 

If you are interested in being a speaker for this symposium, please submit an abstract via the ACS OASYS system. A direct link to the CINF sessions is below:

 

http://oasys.acs.org/acs/231nm/cinf/papers/index.cgi

 

The deadline for abstract submission is November 23. Please contact me if you have any questions.

 

Thank you.

 

Terry

 

 

Terry Wright

MDL Information Systems

14600 Catalina Street

San Leandro, CA 94577

 

Phone: 510-357-2222 ext. 1392

Email: terryw ~~ mdli.com

 

------_=_NextPart_001_01C5E96A.463809D0-- From owner-chemistry@ccl.net Tue Nov 15 04:54:00 2005 From: "Armel Le Bail alb||cristal.org" To: CCL Subject: CCL: Monte Carlo Software for commercial use. Message-Id: <-29963-051115034343-7640-eIMTeDLoMEiaNiKKd2vATw:server.ccl.net> X-Original-From: Armel Le Bail Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Tue, 15 Nov 2005 08:59:44 +0100 Mime-Version: 1.0 Sent to CCL by: Armel Le Bail [alb\a/cristal.org] >Does any one know a software based on Monte Carlo simulations for >commercial use. The GNU General Public Licence does not preclude commercial use... http://en.wikipedia.org/wiki/GNU_General_Public_License If you want to pay for some service, or want to support the software development, you can...;-). Best regards, Armel PS - I propose 3 Monte Carlo software under GNU GPL... GRINSP : http://sdpd.univ-lemans.fr/grinsp/ ESPOIR : http://sdpd.univ-lemans.fr/sdpd/espoir/ McMaille : http://sdpd.univ-lemans.fr/McMaille/McMaille-v3.html Armel Le Bail Université du Maine Laboratoire des Fluorures CNRS UMR 6010 Avenue O. Messiaen 72085 Le Mans cedex 9 FRANCE Tel : +33 2 43 83 33 47 Fax : +33 2 43 83 35 06 Email : alb^^^cristal.org Web : http://cristal.org/ From owner-chemistry@ccl.net Tue Nov 15 11:33:00 2005 From: "Roy Jensen rjensen,,consol.ca" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-29964-051115014134-15658-i1o7UaaFrKOfwncSX8xu7g++server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 14 Nov 2005 22:57:00 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [rjensen*consol.ca] It have been a long time since I posted to CCL. Been focusing on pedagogy. I have previously run Be2 to F2 with DFT/6-31G** and the Becke97 exchange-correlation functional using HyperChem 7.5. This level of theory correctly reproduces the sigma -- pi switch between N2 and O2. I haven't tried heteronuclear diatomics yet. Questions ========= What does the energy zero in HyperChem correspond to? It generally lies between the HOMO and LUMO, but not always. Is there a reference that conveniently lists the actual orbital energy levels of these diatomics (XPS data or the like)? Thanks, Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan College Edmonton, AB T5J 4S2 780.633.3915 From owner-chemistry@ccl.net Tue Nov 15 12:08:00 2005 From: "Takumi Hori thori3jp[*]mac.com" To: CCL Subject: CCL: Monte Carlo Software for commercial use. Message-Id: <-29965-051115103206-28365-uhGHhk/Y+AUQWb/rXrZLDQ*_*server.ccl.net> X-Original-From: Takumi Hori Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed Date: Tue, 15 Nov 2005 10:31:54 -0500 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Takumi Hori [thori3jp[a]mac.com] Dear Armel, Thank you very much for your information. I will take into account your suggestion. Best regards, Takumi -- Dr. Takumi Hori Postdoctoral Research Associate Department of Chemistry Duke University Durham, NC 27708-0349 USA Tel : 1-919-660-1658 E-mail : thori ~ duke.edu thori3jp ~ mac.com On 2005/11/15, at 4:55, Armel Le Bail alb||cristal.org wrote: > Sent to CCL by: Armel Le Bail [alb\a/cristal.org] > >> Does any one know a software based on Monte Carlo simulations for >> commercial use. > > The GNU General Public Licence does not preclude commercial > use... http://en.wikipedia.org/wiki/GNU_General_Public_License > > If you want to pay for some service, or want to support the > software development, you can...;-). > > Best regards, > > Armel > > PS - I propose 3 Monte Carlo software under GNU GPL... > GRINSP : http://sdpd.univ-lemans.fr/grinsp/ > ESPOIR : http://sdpd.univ-lemans.fr/sdpd/espoir/ > McMaille : http://sdpd.univ-lemans.fr/McMaille/McMaille-v3.html > > > Armel Le Bail > Universit� du Maine > Laboratoire des Fluorures > CNRS UMR 6010 > Avenue O. Messiaen > 72085 Le Mans cedex 9 > FRANCE > > Tel : +33 2 43 83 33 47 > Fax : +33 2 43 83 35 06 > Email : alb++cristal.org > Web : http://cristal.org/ > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > From owner-chemistry@ccl.net Tue Nov 15 15:05:01 2005 From: "ramesh r ramesh_ass%%yahoo.co.in" To: CCL Subject: CCL: Dynamics error Message-Id: <-29966-051115143359-28625-iU3iio+JVd+PRSNOiUpEVg[A]server.ccl.net> X-Original-From: ramesh r Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1232915468-1132079629=:58263" Date: Tue, 15 Nov 2005 18:33:49 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: ramesh r [ramesh_ass- -yahoo.co.in] --0-1232915468-1132079629=:58263 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit dear all, I am getting an error when i ran Dynamics using InsightII/Discover. ERROR: "error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within" I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error. do somebody help me out, thanks in advance regards sincerely, ramesh --------------------------------- Enjoy this Diwali with Y! India Click here --0-1232915468-1132079629=:58263 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
dear all,
I am getting an error when i ran Dynamics using InsightII/Discover.
ERROR:
"error: dynamics: energy difference between sucessive steps in dynamics is greater than the user defined variable DEVIATION, 10000.000 invoked from within" 
 
I increased the deviation in from 5000.00 to 10000.00 upto 20000.00, still same error.
 
do somebody help me out,
 
thanks in advance
 
regards   
sincerely,
ramesh

Enjoy this Diwali with Y! India Click here --0-1232915468-1132079629=:58263-- From owner-chemistry@ccl.net Tue Nov 15 21:40:00 2005 From: "Abrash, Samuel sabrash]_[richmond.edu" To: CCL Subject: CCL: Literature on Quantum Monte Carlo? Message-Id: <-29967-051115105333-1234-ONy0kkO/oLyKBxBsU+uX9A!=!server.ccl.net> X-Original-From: "Abrash, Samuel" Date: Tue, 15 Nov 2005 21:23:34 -0500 Sent to CCL by: "Abrash, Samuel" [sabrash,richmond.edu] Hi All, I'm about to start some work using Quantum Monte Carlo techniques. Can anyone suggest a good book or review article? I already have the Kalos and Whitlock book , but it doesn't address the Quantum Monte Carlo Technique except in passing. Thanks! Sam Abrash From owner-chemistry@ccl.net Tue Nov 15 22:16:01 2005 From: "Alan Shusterman alan-x-reed.edu" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-29968-051115221436-694-LxHXPV/Zow477op8KV5QKg{=}server.ccl.net> X-Original-From: Alan Shusterman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 15 Nov 2005 19:14:08 -0800 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan++reed.edu] The NIST Chemistry webbook lists the energies of various electronic states for neutral diatomics and their positive ions. You can infer orbital energy levels from the state energies (a leap of faith here). http://webbook.nist.gov/chemistry/ -Alan Roy Jensen rjensen,,consol.ca wrote: >Questions >========= > >Is there a reference that conveniently lists the actual orbital energy >levels of these diatomics (XPS data or the like)? > > -- Alan Shusterman Chemistry Department Reed College Portland, OR 97202-8199 503-517-7699 http://academic.reed.edu/chemistry/alan/ "Yield and overcome; Bend and be straight." Lao Tzu 22