From owner-nwchem-users@emsl.pnl.gov Tue Nov 13 14:17:30 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lADMHTG0027411 for ; Tue, 13 Nov 2007 14:17:30 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lADMHTOq027410 for nwchem-users-outgoing-0915; Tue, 13 Nov 2007 14:17:29 -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: 5.8 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAACuxOUfMeQMCnmdsb2JhbACOfAEBAQEHBAYRGA X-IronPort-AV: E=Sophos;i="4.21,412,1188802800"; d="scan'208";a="37394779" Message-ID: <473A226D.6080203@lanl.gov> Date: Tue, 13 Nov 2007 15:17:17 -0700 From: Chris Taylor User-Agent: Thunderbird 2.0.0.6 (Macintosh/20070728) MIME-Version: 1.0 To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] nwchem with MIT constrained dft Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-CTN-5-MailScanner-Information: Please see http://network.lanl.gov/email/virus-scan.php X-CTN-5-MailScanner: Found to be clean X-CTN-5-MailScanner-From: cdtaylor@lanl.gov X-Spam-Status: No Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi there, I'd like to run NWChem with the constrained DFT theory of the VanVoorhis group at MIT. The version I recently installed does not seem to contain this package. Am I missing something, or do I need to obtain a separate code add-on and recompile NWChem? Regards, Christopher Taylor