From jbrown /at\indigo17.carb.nist.gov Mon Feb 19 23:48:15 1996 Received: from ENH.NIST.GOV for jbrown -x- at -x- indigo17.carb.nist.gov by www.ccl.net (8.7.1/950822.1) id WAA22779; Mon, 19 Feb 1996 22:54:09 -0500 (EST) Received: from indigo17.carb.nist.gov by ENH.NIST.GOV (PMDF V5.0-5 #10952) id <01I1EXBTU76800DTMA[ AT ]ENH.NIST.GOV> for chemistry[ AT ]www.ccl.net; Mon, 19 Feb 1996 22:52:20 -0400 (EDT) Received: by indigo17.carb.nist.gov (940816.SGI.8.6.9/930416.SGI) for chemistry*- at -*www.ccl.net id WAA17686; Mon, 19 Feb 1996 22:51:14 -0500 Date: Mon, 19 Feb 1996 22:51:14 -0500 From: "Dr. James Brown" Subject: Re: BIG AB INITIO JOBS In-reply-to: "E. Lewars" <"CCL:BIG AB INITIO JOBS"-: at :-ENH.NIST.GOV> (Feb 19, 12:17pm) To: chemistry #at# www.ccl.net Message-id: <9602192251.ZM17684- at -indigo17.carb.nist.gov> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT References: <199602191717.MAA29448-: at :-alchemy.chem.utoronto.ca> On Feb 19, 12:17pm, E. Lewars wrote: > Subject: CCL:BIG AB INITIO JOBS > (1) MP2(FC)/6-311G** (312 basis funtions) on C6H5-C:::C-C6H5: S. Saebo and > J. Almlof et al, THEOCHEM 59, 361 (1989). A study of glucose by us in JACS coming out soon had 348 basis functions. Another on glucose conformers by Truhlar and coworkers to be published in Carbohydrate Research included 624 basis functions. As far as reliability...it's difficult to tell since there's not much data on glucose in the gas phase. James