From chemistry-request #at# server.ccl.net Wed May 8 10:01:51 2002 Received: from rwcrmhc52.attbi.com ([216.148.227.88]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g48E1pV00861 for ; Wed, 8 May 2002 10:01:51 -0400 Received: from C1353359A ([12.228.119.53]) by rwcrmhc52.attbi.com (InterMail vM.4.01.03.27 201-229-121-127-20010626) with SMTP id <20020508140145.MQOJ25294.rwcrmhc52.attbi.com -x- at -x- C1353359A>; Wed, 8 May 2002 14:01:45 +0000 Reply-To: From: "Mark Thompson" To: "Coussens, Betty" , Subject: RE: External parameters for Mopac calculations Date: Wed, 8 May 2002 07:06:25 -0700 Message-ID: <000a01c1f699$8a178170$0300a8c0 |-at-| attbi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Importance: Normal In-Reply-To: <6D47A7D05774D411959200508BDF739A0243828A -A_T- nlgln50ntms001.gln51.dsm-group.com> Dear Betty, Its far easier to add new parameters to ArgusLab to run your PM3/AM1 calculations. All parameters are stored in formatted text files for MNDO, AM1, PM3, EHT, and ZINDO. This approach has been particularly popular with ZINDO users who want to calculate spectra with new or modified atomic parameters. You can get ArgusLab at http://www.arguslab.com Cheers, Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. http://www.arguslab.com ================================= > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request-: at :-ccl.net]On > Behalf Of Coussens, Betty > Sent: Wednesday, May 08, 2002 3:16 AM > To: 'chemistry ":at:" ccl.net' > Subject: CCL:External parameters for Mopac calculations > > > Dear all, > > I want to perform computations on Mg containing systems using Mopac6.0 and > found an article in which a magnesium parameter set has been published for > use with AM1 (i.e. J. Chem. Phys. B, vol. 102(41), 1998, 8083). I want to > plug in these parameters into Mopac6.0 by using the keyword > EXTERNAL=filename with filename the name of a file containing the new > parameter set in the format Mg and > terminated by a blank line. However, I appear to do something wrong as I > keep getting the message 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH NO > PARAMETERS ARE AVAILABLE. CALCULATION STOPPED'. Has anybody an > idea about > what could possibly be wrong? > > Thanks in advance for the help! > > Betty >