From owner-nwchem-users@emsl.pnl.gov Tue Mar 15 12:01:38 2005 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 j2FK1ci0009375 for ; Tue, 15 Mar 2005 12:01:38 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j2FK1cNU009374 for nwchem-users-outgoing; Tue, 15 Mar 2005 12:01:38 -0800 (PST) Date: Tue, 15 Mar 2005 14:14:04 -0600 From: David A Dixon Subject: RE: NWCHEM on multiprocessor SGI Origin In-reply-to: <42373856.3010309@dartmouth.edu> To: "'Edward Sanville'" , nwchem-users@emsl.pnl.gov Message-id: <000d01c5299b$8c733f80$ba3fa082@SHLB113BDixon> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Mailer: Microsoft Outlook, Build 10.0.5417 Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Importance: Normal X-Priority: 3 (Normal) X-MSMail-priority: Normal Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk The problem is your choice of spin. What is the state of Mn in the cluster - high or low spin? Choosing S as -2 and +2 for Mn would give you a neutral cluster. Mn2+ has 5 d's and if it is high spin then you have 15 unpaired electrons in the neutral cluster. Making it +1 gives you a spin of 14 if it is high spin. You have chosen an intermediate spin case which will be very difficult to converge unless you assign specific spins to each Mn. Is the calculation really an intermediate spin case as you chosen? This seems a strange choice of spin for a low symmetry cluster. -----Original Message----- From: owner-nwchem-users@emsl.pnl.gov [mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Edward Sanville Sent: Tuesday, March 15, 2005 1:33 PM To: nwchem-users@emsl.pnl.gov Subject: Re: NWCHEM on multiprocessor SGI Origin Hi again NWChem users, I foolishly forgot to attach the input file for the previous question about the difficult SCF convergence. Here it is... -Ed Sanville