From owner-nwchem-users@emsl.pnl.gov Thu Dec 14 08:16:04 2006 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 kBEGG3rc027316 for ; Thu, 14 Dec 2006 08:16:04 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id kBEGG3x0027315 for nwchem-users-outgoing-0915; Thu, 14 Dec 2006 08:16:03 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: i="4.12,170,1165219200"; d="scan'208"; a="10027507:sNHT24730552" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Subject: [NWCHEM] Point Charges Date: Thu, 14 Dec 2006 08:15:59 -0800 Message-ID: In-Reply-To: <004401c71d4e$da1803d0$6602a8c0@uc3jspdoqtcv86> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Point Charges Thread-Index: AccdTNymoI+GwaVbQJWAs2CHgOZpMgAAXYwgAJMQdaA= From: "Deskins, Nathaniel A" To: X-OriginalArrivalTime: 14 Dec 2006 16:16:00.0899 (UTC) FILETIME=[25448D30:01C71F9B] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id kBEGG2aC027312 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello NWChem Users, Is there a simple way to include point charges with a hf/dft calculation? I looked in the manual and the closest thing I could find was the QM/MM section, which seems rather complicated and overboard for adding point charges. Thank you. Aaron