From owner-nwchem-users@emsl.pnl.gov Mon Jan 2 03:02:46 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id k02B2kvw017427 for ; Mon, 2 Jan 2006 03:02:46 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k02B2kh0017426 for nwchem-users-outgoing-0915; Mon, 2 Jan 2006 03:02:46 -0800 (PST) Date: Mon, 02 Jan 2006 06:02:36 -0500 From: Edward Sanville Subject: [NWCHEM] Behavior of geometry adjust In-reply-to: Cc: nwchem-users@emsl.pnl.gov Message-id: <43B9084C.7030701@dartmouth.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en-us, en User-Agent: Mozilla Thunderbird 1.0 (Windows/20041206) X-Disclaimer: This message was received from outside Dartmouth's BlitzMail system. X-MailScanner: Found to be clean by mailhub2.Dartmouth.EDU X-MailScanner-From: edward.j.sanville@dartmouth.edu References: Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hi nwchem users, I have a large zmatrix geometry, with over a dozen constants and a dozen variables. After this section, I have a geometry adjust section where I am restricting certain bonds to be equal, and certain angles to be constant. When I run nwchem on this input file, it shows the correct measurements as constant and constrained after the initial geometry zmatrix section, but after the geometry adjust section, it seems to forget all of the constants set up in my geometry zmatrix section. Is this normal behavior, and how can I get nwchem to keep the initial constants, while adding a few more constants and constraints? I can furnish an input file and output file if necessary. Thanks, Ed Sanville