From owner-nwchem-users@emsl.pnl.gov Mon Jan 22 14:14:30 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 l0MMETfd022494 for ; Mon, 22 Jan 2007 14:14:30 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l0MMETvp022493 for nwchem-users-outgoing-0915; Mon, 22 Jan 2007 14:14:29 -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: AgAAAAjGtEWGSiZkh2dsb2JhbACNawEBCQ4q X-IronPort-AV: i="4.13,221,1167638400"; d="scan'208"; a="12093542:sNHT16928135" From: "Vasiliy S. Znamenskiy" Subject: [NWCHEM] Oscillations of atoms' partial-charge To: nwchem-users@emsl.pnl.gov X-Mailer: CommuniGate Pro Web Mailer v.4.0.5 Date: Mon, 22 Jan 2007 17:14:25 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="windows-1251"; format="flowed" Content-Transfer-Encoding: 8bit Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi, In my calculations some water cluster is of two parts and distance between these two parts monotonously increases. However partial atom charges, being 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