From chemistry-request@ccl.net Wed Dec 24 09:02:21 2003 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBOE1nHt012724 for ; Wed, 24 Dec 2003 09:01:50 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.9p2/8.12.6) with ESMTP id hBOE1mVb094498 for ; Wed, 24 Dec 2003 16:01:48 +0200 (EET) (envelope-from tamulis)at(mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.9p2/8.12.6/Submit) with ESMTP id hBOE1mPX094495 for ; Wed, 24 Dec 2003 16:01:48 +0200 (EET) Date: Wed, 24 Dec 2003 16:01:48 +0200 (EET) From: Arvydas Tamulis To: chemistry)at(ccl.net Subject: CI one-particle density VS CI density In-Reply-To: Message-ID: <20031224152404.D92629-100000)at(mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=-0.5 required=7.0 tests=IN_REP_TO version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear Netters, I have calculated neutral radical molecule using: #P UHF EPR-II TD(NStates=5,Root=5) Density=all IOp(6/12=3) Prop=EPR I would like to compare two algorithms in G98: CI one-particle VS CI density. My question is: Where I can find formulae and algorithms installed in Gaussian 98, Revision A.7 calculating: B1) total atomic charges and B2) total atomic spin densities by the: Population analysis using the CI ONE-PARTICLE DENSITY. B1) total atomic charges and B2) total atomic spin densities by the: Population analysis using the CI DENSITY ???? My second question is: why G98 A.7 alarms when calculating: Electrostatic Properties Using The CI Density Warning! Using spin rather than total density! --- Only the electronic contributions will be computed What it is new in these algorithms: CI one-particle density VS CI density installed in G03? Merry Christmas and very Happy New Year for You! Regards, Arvydas Tamulis From chemistry-request@ccl.net Wed Dec 24 11:10:19 2003 Received: from sandmail01.sd.accelrys.com (fw1.sd.accelrys.com [209.120.169.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBOG9lHt015867 for ; Wed, 24 Dec 2003 11:09:47 -0500 To: chemistry^at^server.ccl.net Subject: Call for Poster - AccelrysWorld 2004 MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.0.2CF1 June 9, 2003 Message-ID: From: Omoshile Clement Date: Wed, 24 Dec 2003 08:09:45 -0800 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.0.2CF1|June 9, 2003) at 12/24/2003 08:09:47, Serialize complete at 12/24/2003 08:09:47 Content-Type: multipart/alternative; boundary="=_alternative 0058A46788256E06_=" X-Spam-Status: No, hits=2.6 required=7.0 tests=ASCII_FORM_ENTRY,HTML_10_20,HTML_MESSAGE version=2.55 X-Spam-Level: ** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multipart message in MIME format. --=_alternative 0058A46788256E06_= Content-Type: text/plain; charset="US-ASCII" The 2nd AccelrysWorld conference on scientific software and IT, will be held at the Hotel del Coronado, San Diego, California, March 8-10, 2004 ( http://www.accelrys.com/accelrysworld/). AccelrysWorld is an international event for anyone with an interest in software solutions to enable R&D. It brings together top names in computational science (chemistry, biology, material science and engineering, etc), key industry analysts and IT practitioners in panel discussions, talks, demonstrations and poster sessions. Detailed agenda can be found at the following URL: http://www.accelrys.com/accelrysworld/agenda.html . The conference is now open for poster submissions. Please use http://www.accelrys.com/accelrysworld/poster_submission.php to submit posters (with 150 word abstracts): The deadline for submitting posters is Thursday February 12, 2004. ________________________________________ Omoshile Clement, Ph.D Snr Product Manager Rational and Combinatorial Drug Design 858-799-5336 (w) oclement^at^accelrys.com ________________________________________ --=_alternative 0058A46788256E06_= Content-Type: text/html; charset="US-ASCII"
The 2nd AccelrysWorld conference on scientific software and IT, will be held at the Hotel del Coronado, San Diego, California, March 8-10, 2004 (http://www.accelrys.com/accelrysworld/). AccelrysWorld is an international event for anyone with an interest in software solutions to enable R&D. It brings together top names in computational science (chemistry, biology, material science and engineering, etc), key industry analysts and IT practitioners in panel discussions, talks, demonstrations and poster sessions.  Detailed agenda can be found at the following URL: http://www.accelrys.com/accelrysworld/agenda.html .  The conference is now open for poster submissions.  

Please use http://www.accelrys.com/accelrysworld/poster_submission.php  to submit posters (with 150 word abstracts):

The deadline for submitting posters is Thursday February 12, 2004.  

________________________________________
Omoshile Clement, Ph.D
Snr Product Manager
Rational and Combinatorial Drug Design
858-799-5336 (w)
oclement^at^accelrys.com
________________________________________ --=_alternative 0058A46788256E06_=--