From chemistry-request {*at*} www.ccl.net Mon Apr 12 12:26:05 1999 Received: from voicenet.com (mail11.voicenet.com [207.103.0.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA11998 Mon, 12 Apr 1999 12:26:04 -0400 (EDT) Date: Mon, 12 Apr 1999 12:26:04 -0400 (EDT) Message-Id: <199904121626.MAA11998*- at -*www.ccl.net> Received: (qmail 9133 invoked from network); 12 Apr 1999 16:26:05 -0000 Received: from dialup1214-pri.voicenet.com (HELO billag.voicenet.com) (209.71.50.74) by mail11.voicenet.com with SMTP; 12 Apr 1999 16:26:05 -0000 X-Sender: billag(+ at +)popmail.voicenet.com X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry&$at$&www.ccl.net From: Bill Glauser Subject: Jaguar Dear Gavin, There are many Jaguar users that have observed similar results to those contained in the J. Phys. Chem. review article that you cited. I'm sure that you will hear from some of them in response to your posting. When I first read the article myself, I was struck by the fact that you could apply fairly high level calculations to relatively large systems (by ab initio standards) to obtain accurate results in areas such as relative conformational energies and thermochemistry. The relevant methods that bring this about are fast-atom-multipoles for gradient-corrected DFT, pseudospectrally-enhanced evaluation of the exchange and coulomb matrix elements for hybrid DFT (e.g., B3LYP), and a combination of local correlation and pseudospectral integration for MP2 and multireference MP2 (this is explained in the review article). Although your mileage may vary depending upon specifics of a given job, Jaguar's relative speed advantages generally increase with the size of the system and density of basis functions. As such, Jaguar's niche seems to be to provide accurate results for chemically realistic systems in reasonable time. More information is available on our web site http://www.schrodinger.com or by contacting info*- at -*schrodinger.com. Best regards, Bill ---- > Gavin Tsai wrote: > > Hi, Everyone: > > I just read this paper " Correlated ab initio electronic structure > calculations for large molecule" JPC A V103,1913, 1999. The paper shows the > Jaguar program is about 10 times faster than G92. Can anyone share me the > performance of this program? > > Any comment is welcomed! > Thanks! > > Gavin Tsai ---- William A. Glauser / Schrodinger, Inc. / 800-207-7482 / 610-869-0578 610-869-0577 (fax) / billg -x- at -x- schrodinger.com / http://www.schrodinger.com