From chemistry-request@ccl.net Thu Nov 6 04:38:18 2003 Received: from mail.it.helsinki.fi (mail.it.helsinki.fi [128.214.205.39]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA69baVc000473 for ; Thu, 6 Nov 2003 04:37:45 -0500 Received: from soul.helsinki.fi (soul.helsinki.fi [128.214.3.1]) by mail.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id hA69bMkP023824; Thu, 6 Nov 2003 11:37:22 +0200 (EET) Received: from soul.helsinki.fi (localhost [127.0.0.1]) by soul.helsinki.fi (8.12.10/8.12.10) with ESMTP id hA69bLDd341139; Thu, 6 Nov 2003 11:37:21 +0200 (EET) Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id hA69bLCO341149; Thu, 6 Nov 2003 11:37:21 +0200 (EET) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Thu, 6 Nov 2003 11:37:21 +0200 (EET) From: Mikael Johansson X-X-Sender: mpjohans^at^soul.helsinki.fi To: Steve Williams cc: CHEMISTRY^at^ccl.net Subject: Re: CCL:fractional nuclear charge In-Reply-To: <5.1.0.14.0.20031105122817.02717938^at^imap.appstate.edu> Message-ID: References: <5.1.0.14.0.20031105122817.02717938^at^imap.appstate.edu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=-2.4 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,REFERENCES,REPLY_WITH_QUOTES, USER_AGENT_PINE,X_AUTH_WARNING version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hello Steve and All! On Wed, 5 Nov 2003, Steve Williams wrote: > I have a colleague who would like to some quantum chemistry calculations on > the following system: R-OH+ --> R-NH, that is, a smooth transition from an > open shell alcohol radical cation to a neutral radical amide. Is there a > way to do this? We discussed several options, based on what we have here: > 3) Is there existing code out there that already does this? With Turbomole (http://www.turbomole.com) you can do this. Or, I should say, you can at least define a fractional nuclear charge, and Turbomole performs the calculation. I tried HF, DFT and RI-MP2 on N2 with one of the N's having a q of +6.5. The basis set might be a problem, as they are optimised for specific atoms. I guess one way of getting around this would be to use a combined basis set for the metamorphosing atom, consisting of the BS of both the initial (O) and the final (N) atoms. Have a nice day, Mikael Johansson University of Helsinki Department of Chemistry mikael.johansson^at^helsinki.fi http://www.helsinki.fi/~mpjohans/ Phone: +358-9-191 50185 FAX : +358-9-191 50169