From chemistry-request {*at*} ccl.net Mon Jan 12 10:47:17 2004 Received: from solar.pharma.hr ([161.53.121.4]) by servernd.ccl.net (8.12.8/8.12.8) with ESMTP id i0CFl4ld011348 for ; Mon, 12 Jan 2004 10:47:07 -0500 Received: from solar (localhost [127.0.0.1]) by scanned (Postfix) with ESMTP id 5D0FEDB9C9; Mon, 12 Jan 2004 16:46:58 +0100 (CET) Received: from localhost ([127.0.0.1]) by solar.pharma.hr (MailMonitor for SMTP v1.2.2 ) ; Mon, 12 Jan 2004 16:46:58 +0100 (CET) Received: from bf7 (unknown [161.53.121.94]) by solar.pharma.hr (Postfix) with SMTP id 7D200DB9C9; Mon, 12 Jan 2004 16:46:57 +0100 (CET) Message-ID: <001801c3d923$c218e500$5e7935a1)at(pharma.hr> From: "vgomzi" To: Cc: "Close, David M." References: Subject: electron affinities in P3 method Date: Mon, 12 Jan 2004 16:50:09 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-2" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 X-Spam-Status: No, hits=1.2 required=7.0 tests=DEAR_SOMETHING autolearn=no version=2.61 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Sir/Ms, partial third-order propagator method (P3) as implemented in Gaussian 98 program code and described in several papers of V. Ortiz has recently successfully been used for calculation of ionization potentials of molecules by choosing IOp(9/11=10010) modification of ROVGF keyword. Now, I'm interested what should that IOp mean, since in G98 IOp list there is no such value described and therefore I'm not sure what is the numerical meaning of the above procedure. Furthermore, has anybody tried to calculate electron affinity of a compound using the same method? (Or do any of the readers know of such a work?) If yes, what would be the relevant IOp modification for such a method/calculation? (I apologize if the question is trivial.) Please, respond to my e-mail. I thank You very much in advance, Vjeran Gomzi, Ph.D. Student, Department of Biophysics Faculty of Pharmacy and Biochemistry, Ante Kovacica 1, 10000 Zagreb CROATIA tel. +385 1 4812128 fax. +385 1 4856 201