From polowin@hyper.hyper.com Mon May 1 11:17:24 1995 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.6.10/930601.1506) id LAA00177; Mon, 1 May 1995 11:04:14 -0400 Received: from hyper.hyper.com (hyper.hyper.com [204.50.3.217]) by www.hyper.com (8.6.9/8.6.9) with SMTP id KAA00681 for <@www.hyper.com:chemistry@ccl.net>; Mon, 1 May 1995 10:55:06 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA13026; Mon, 1 May 95 11:02:49 -0400 Date: Mon, 1 May 95 11:02:49 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9505011502.AA13026@hyper.hyper.com> To: chemistry@ccl.net Subject: Re: van der Walls complexes > Date: Sun, 30 Apr 1995 18:17:02 -0400 > From: "G. Ravishanker" > Subject: CCL:van der Walls complexes > > I am posting this on behalf of some colleagues. Can someone point > to any type of calculations (semi-empirical, gaussian, molecular > mechanics) done on van der walls complexes? We tried doing semi-empirical > calculations using HyperChem and most of the procedures required > parameters for Ar, which were not available in the databases. Any help is > appreciated. I should point out that HyperChem *does* have semi-empirical parameters for Ar for Extended Huckel, CNDO, and INDO. But if Ar parameters have been published for any of the other semi-empirical methods that meet our usual criteria (refereed journals, etc.), we'd very likely be interested in including them in our databases. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/