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