From chemistry-request@ccl.net Thu Mar 31 08:05:04 2005 Received: from vscani-a.ucl.ac.uk (vscani-a.ucl.ac.uk [144.82.108.29]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2VD4w6P009198 for ; Thu, 31 Mar 2005 08:04:58 -0500 Received: from hobbes.phys.ucl.ac.uk ([128.40.8.108] helo=localhost) by vscani-a.ucl.ac.uk with esmtp (Exim 4.34) id 1DGyDe-0001a6-Gg for chemistry_at_ccl.net; Thu, 31 Mar 2005 12:52:14 +0100 Date: Thu, 31 Mar 2005 12:56:45 +0100 (GMT Standard Time) From: a.horsfield_at_ucl.ac.uk Reply-To: a.horsfield_at_ucl.ac.uk To: Computational Chemistry List Subject: Charge/spin self-consistency Message-ID: X-X-Sender: ucapaho_at_imap-server.ucl.ac.uk MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-UCL-MailScanner-Information: Please contact the UCL Helpdesk, helpdesk_at_ucl.ac.uk for more information X-UCL-MailScanner: Found to be clean X-UCL-MailScanner-SpamCheck: X-MailScanner-From: a.horsfield_at_ucl.ac.uk X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, I have been struggling to obtain self-consistency (using an atomic orbital density functional code) for magnetic cobalt wires. The program uses Pulay mixing (as described in papers about vasp), or linear mixing. My question is: are there any clever tricks for magnetic systems? In particular, are there any mixing schemes in which the spin density and the charge density are updated in a consistent fashion? At present, I update the charge density and the spin density independently. I have been unable to find in the literature any attempts to treat them on something like an equal footing. Cheers, Andrew . *--------------------------------------------------* Andrew Horsfield a.horsfield_at_ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom Phone:+44-(0)20-7679-7701 FAX:+44-(0)20-7679-1360 *--------------------------------------------------* From chemistry-request@ccl.net Thu Mar 31 05:34:10 2005 Received: from leitl.org (leitl.org [217.172.178.65]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2VAY3Sn004675 for ; Thu, 31 Mar 2005 05:34:03 -0500 Received: by leitl.org (Postfix, from userid 500) id E65423A84DB; Thu, 31 Mar 2005 12:33:59 +0200 (CEST) Date: Thu, 31 Mar 2005 12:33:59 +0200 From: Eugen Leitl To: chemistry*&*ccl.net Subject: Nano-Hive Nanospace Simulator 1.1.0 Released (fwd from helfrich*&*nano-hive.org) Message-ID: <20050331103359.GX24702*&*leitl.org> ----- Forwarded message from Brian Helfrich ----- From: Brian Helfrich Date: Wed, 30 Mar 2005 14:49:13 -0500 To: helfrich*&*nano-hive.org Subject: Nano-Hive Nanospace Simulator 1.1.0 Released User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.5) Gecko/20041217 Hello! We're happy to announce that Nano-Hive version 1.1.0 for win32-x86 is now available for download. *nix distros will be made available in the coming weeks. This release adds support for running multiple, multi-threaded simulations simultaneously, each able to access multiple Physical Interaction plugins. We've also added new plugins! * MPQC_SClib - This plugin encapsulates the functionality of the Scientific Computing Toolkit (SC) used by the Massively Parallel Quantum Chemistry Program (MPQC). * OpenBabelImportExport - This Data Import/Export plugin adds the ability to read and write many new file types by encapsulating the OpenBabel library. * SocketsControl - Control Nano-Hive via a TCP socket with this Simulation Control plugin. * BondCalculator - This Physical Interaction plugin discovers molecules in the simulation space and specifies bonds to describe them. * BasicCellTraverser - This Entity Traversal plugin divides the simulation space up into sub-cells for multi-threaded calculation. Also included in this release is an alpha version of the HiveKeeper Graphical User Interface for Nano-Hive (http://www.nano-hive.org/hivekeeper/). The capabilities of the alpha version includes visualization of the molecular structures even while the simulation is running. Visit http://www.nano-hive.org/ to learn more. Nano-Hive's open source development and distributions are hosted at http://sourceforge.net/projects/nano-hive/ Thank-you, --Brian. Brian Helfrich Nano-Hive Team helfrich*&*nano-hive.org www.nano-hive.org PS. If you wish to be removed from this list, just reply with the word 'unsubscribe' as the body. ----- End forwarded message ----- From chemistry-request@ccl.net Thu Mar 31 13:06:41 2005 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j2VI6Zmg020962 for ; Thu, 31 Mar 2005 13:06:36 -0500 To: chemistry /a\ server.ccl.net, qsar_society /a\ accelrys.com Subject: Fw: [CHMINF-L] Call for Student Posters - 2005 Fall ACS MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 From: Osman F Guner Message-ID: Date: Thu, 31 Mar 2005 08:36:15 -0800 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 03/31/2005 10:06:38 AM, Serialize complete at 03/31/2005 10:06:38 AM Content-Type: multipart/alternative; boundary="=_alternative 0059136D88256FD5_=" X-Spam-Status: No, score=0.5 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO,HTML_30_40,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net This is a multipart message in MIME format. --=_alternative 0059136D88256FD5_= Content-Type: text/plain; charset="US-ASCII" ----- Forwarded by Osman F Guner/San Diego/Accelrys on 03/31/2005 08:11 AM ----- guenter Sent by: CHEMICAL INFORMATION SOURCES DISCUSSION LIST 03/30/2005 08:43 PM Please respond to CHEMICAL INFORMATION SOURCES DISCUSSION LIST To CHMINF-L /a\ LISTSERV.INDIANA.EDU cc Subject [CHMINF-L] Call for Student Posters - 2005 Fall ACS Call for Student Posters The Division of Chemical Information (CINF) is inviting students in Chemical Information and related sciences to present a poster at the Fall ACS National Meeting in Washington, DC, August 28 - September 1, 2005. The top five posters as selected by a panel of scientists will be awarded with a scholarship sponsored by IO Informatics of $1,000 each. Additionally, the institution of the winners will receive a free one-year license of the IO Informatics' software, SentientT. Details about this scholarship program can be found at http://www.io-informatics.com/media.htm and at http://www.acscinf.org/cinf/awards/IO-CINF.htm If you are interested in presenting a poster and to win a scholarship, please submit your short abstract via the OASYS system under CINF at http://oasys.acs.org/acs/230nm/cinf/papers/index.cgi. The deadline for submission is May 3, 2005. Additionally, at the same time, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form (word document) to the chair of the selection committee at ggrethe /a\ comcast.net. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 Tel/Fax: 510-865-5152 Mobile: 510-333-7526 e-mail: ggrethe /a\ comcast.net CHMINF-L Archives (also to join or leave CHMINF-L, etc.) http://listserv.indiana.edu/archives/chminf-l.html Search the CHMINF-L archives at: https://listserv.indiana.edu/cgi-bin/wa-iub.exe?S1=chminf-l Sponsors of CHMINF-L: http://www.indiana.edu/~cheminfo/chminf-l_support.html --=_alternative 0059136D88256FD5_= Content-Type: text/html; charset="US-ASCII"
----- Forwarded by Osman F Guner/San Diego/Accelrys on 03/31/2005 08:11 AM -----
guenter <ggrethe /a\ COMCAST.NET>
Sent by: CHEMICAL INFORMATION SOURCES DISCUSSION LIST <CHMINF-L /a\ LISTSERV.INDIANA.EDU>

03/30/2005 08:43 PM
Please respond to
CHEMICAL INFORMATION SOURCES DISCUSSION LIST              <CHMINF-L /a\ LISTSERV.INDIANA.EDU>
To
CHMINF-L /a\ LISTSERV.INDIANA.EDU
cc
Subject
[CHMINF-L] Call for Student Posters - 2005 Fall ACS





Call for Student Posters



The Division of Chemical Information (CINF) is inviting students in Chemical
Information and related sciences to present a poster at the Fall ACS
National Meeting in Washington, DC, August 28 - September 1, 2005.  The top
five posters as selected by a panel of scientists will be awarded with a
scholarship sponsored by IO Informatics of $1,000 each.  Additionally, the
institution of the winners will receive a free one-year license of the IO
Informatics' software, SentientT.  Details about this scholarship program
can be found at http://www.io-informatics.com/media.htm
<http://www.io-informatics.com/media.html>  and at
http://www.acscinf.org/cinf/awards/IO-CINF.htm



If you are interested in presenting a poster and to win a scholarship,
please submit your short abstract via the OASYS system under CINF at
http://oasys.acs.org/acs/230nm/cinf/papers/index.cgi.  The deadline for
submission is May 3, 2005.  Additionally, at the same time, a 2,000-word
long abstract describing the work to be presented has to be sent in
electronic form (word document) to the chair of the selection committee at
ggrethe /a\ comcast.net.  Any questions related to applying for one of the
scholarships should be directed to the same e-mail address.



Dr. Guenter Grethe

352 Channing Way

Alameda, CA 94502-7409

Tel/Fax: 510-865-5152

Mobile: 510-333-7526

e-mail: ggrethe /a\ comcast.net










CHMINF-L Archives (also to join or leave CHMINF-L, etc.)
http://listserv.indiana.edu/archives/chminf-l.html
Search the CHMINF-L archives at:
https://listserv.indiana.edu/cgi-bin/wa-iub.exe?S1=chminf-l
Sponsors of CHMINF-L:
http://www.indiana.edu/~cheminfo/chminf-l_support.html
 --=_alternative 0059136D88256FD5_=-- From chemistry-request@ccl.net Thu Mar 31 19:23:41 2005 Received: from web53407.mail.yahoo.com (web53407.mail.yahoo.com [206.190.37.54]) by server.ccl.net (8.13.1/8.13.1) with SMTP id j310Najp002431 for ; Thu, 31 Mar 2005 19:23:36 -0500 Received: (qmail 66144 invoked by uid 60001); 31 Mar 2005 23:23:36 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=g25/eUf+zNTh1/hC/3akkajbRR+/7yJQnTefzKi9r66uwwCOaOZfCLP1GtKlUsFUttkxkC0zNwy1+GYqM35vf0CFk2nfH5HIyU7KhfIU3RYvL/o7l3FCFxCyR0DKHKNh07GQib1E29zi4V+jvv/kVswXIRYPe0gCE7HC7LSwAiQ= ; Message-ID: <20050331232336.66142.qmail|at|web53407.mail.yahoo.com> Received: from [130.91.67.174] by web53407.mail.yahoo.com via HTTP; Thu, 31 Mar 2005 15:23:36 PST Date: Thu, 31 Mar 2005 15:23:36 -0800 (PST) From: Vani Krishna Subject: Force constants from GAUSSIAN frequency calculations To: chemistry|at|ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, score=0.9 required=5.0 tests=DNS_FROM_RFC_ABUSE, FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hello all: Can anybody guide me throught the procedure of calculating force constants using GAUSSIAN frequency analysis? My main issues are: (1) flags to turn on in GAUSSIAN input (2) given the output, how to compute the force constants Thanks Vani __________________________________ Do you Yahoo!? Yahoo! Personals - Better first dates. More second dates. http://personals.yahoo.com