From owner-nwchem-users@emsl.pnl.gov Mon Jan 22 14:45:25 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l0MMjOPX024518 for ; Mon, 22 Jan 2007 14:45:25 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0MMjOcZ024517 for nwchem-users-outgoing-0915; Mon, 22 Jan 2007 14:45:24 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAADvNtEWbuSwMh2dsb2JhbACMdXkBAQkOKg X-IronPort-AV: i="4.13,221,1167638400"; d="scan'208"; a="12095115:sNHT17547530" Message-ID: <1169505942.45b53e9672c22@webmail.unimore.it> Date: Mon, 22 Jan 2007 23:45:42 +0100 From: smigliore@unimo.it To: "Vasiliy S. Znamenskiy" Cc: nwchem-users@emsl.pnl.gov Subject: Re: [NWCHEM] Oscillations of atoms' partial-charge References: In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.8 X-Originating-IP: 155.185.13.67 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi I do not know your system and thus the expected behavior of charges with distance (which often is not a trivial issue). At any rate, you should control how you have chosen the properties of the grid (size and so on) for ESP, and their influence on results. Agostino Scrive "Vasiliy S. Znamenskiy" : > Hi, > > In my calculations some water cluster is of two parts and > distance between these two parts monotonously increases. > However partial atom charges, calculated by ESP module, > are not monotonous functions of distance, but have some > oscillations. > Charge oscillation amplitude is about 0.05 e and period > about 0.7 Angstroms. > How is it possible to explain this charge oscillation? > > Thank you, > Vasily > ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.