From gotthard@Glue.umd.edu Sat Sep 23 10:33:59 1995 Received: from distortion.eng.umd.edu for gotthard@Glue.umd.edu by www.ccl.net (8.6.10/950822.1) id KAA29636; Sat, 23 Sep 1995 10:23:10 -0400 Received: from mineral.umd.edu (mineral.umd.edu [128.8.176.76]) by distortion.eng.umd.edu (8.7/8.7) with ESMTP id KAA21331; Sat, 23 Sep 1995 10:23:05 -0400 (EDT) Received: (from gotthard@localhost) by mineral.umd.edu (8.7.Beta.14/8.7) id KAA05108; Sat, 23 Sep 1995 10:23:04 -0400 (EDT) Date: Sat, 23 Sep 1995 10:23:02 -0400 (EDT) From: Gotthard Saghi-Szabo X-Sender: gotthard@mineral.umd.edu To: gamess-users@Glue.umd.edu cc: chemistry@www.ccl.net Subject: High Spin Contamination Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would like to get some references on how high spin contamination might effect the eigenvalues of the UHF Hessian matrix. Sincerely, Gotthard -- mailto:gotthard@Glue.umd.edu From toukie@zui.unizh.ch Sat Sep 23 16:19:05 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/950822.1) id QAA02159; Sat, 23 Sep 1995 16:08:33 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA05292; Sat, 23 Sep 95 22:08:32 +0200 X-Nupop-Charset: Swiss Date: Sat, 23 Sep 1995 22:08:42 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <79723.toukie@zui.unizh.ch> To: chemistry@www.ccl.net Subject: Need Babel for DOS batch file Dear Colleagues, Is there a way of arranging Babel for DOS to queue files and transform them in succession without my continual intervention? For example, suppose that I had 20 Sybyl Mol2 files (a.mol, b.mol, ....) and I wanted to convert them to, say, PCModel files (a.pcm, b.pcm, ....). Is there a way that Babel for DOS can be fixed to do that automatically without my having to feed in the files one at a time? I know very little about computer programming, and so whilst I suspect that some sort of batch file should be able to do this I can- not write one myself. Any suggestions, advice, or help would be sincerely appreciated. Sincerely, (Dr.) S. Shapiro School of Dentistry Zuerich toukie@zui.unizh.ch