From owner-chemistry@ccl.net Fri Aug 24 18:29:00 2012 From: "Andrew Yeung andrew.yeung=-=chem.tamu.edu" To: CCL Subject: CCL: MOPAC/MOZYME PBC calculations Message-Id: <-47460-120824182739-12560-4kBjG/p0FA1nNy/TX2mVSw a server.ccl.net> X-Original-From: Andrew Yeung Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 24 Aug 2012 17:27:32 -0500 MIME-Version: 1.0 Sent to CCL by: Andrew Yeung [andrew.yeung^^chem.tamu.edu] Hi all I am doing a few PBC calculations on MOPAC, and I was hoping for some advise. Since the system is rather large (and I suppose the initial guess is poor), I cannot get SCF convergence unless I use the MOZYME keyword. The online manual (http://openmopac.net/manual/mozyme.html) gives some tips on multi-step jobs (MOZYME for geometry optimization, then MOPAC, then perhaps FORCE). Since my jobs have started already (MOZYME then FORCE), I want to let it run, and do the MOPAC equivalent of "geom=allcheck guess=read opt(readfc)" on the resultant output file(s). Is this possible? How else can I start a new calculation based on an old one? Should I edit the archive (.arc) file into a new MOPAC input file? Thanks for your comments. -- Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 Fax: 979 845 0158