From chemistry-request@server.ccl.net Sat Mar 8 07:45:53 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h28Cjpk09989 for ; Sat, 8 Mar 2003 07:45:51 -0500 Received: from dxl ([202.38.82.79]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with ESMTP id UAA22946 for ; Sat, 8 Mar 2003 20:37:12 +0800 Message-Id: <200303081237.UAA22946@mx1.ustc.edu.cn> Date: Sat, 8 Mar 2003 20:39:18 +0800 From: ¶¡Ñ¸À× Reply-To: dxl@mail.ustc.edu.cn To: CCls Subject: Re: CCL:An error in the calculation of single-point energy using G98 Organization: Öйú¿Æ´óÑ¡¼ü»¯Ñ§ÊµÑéÊÒ X-mailer: FoxMail 4.0 beta 2 [cn] Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====000_Dragon654243135600_=====" This is a multi-part message in MIME format. --=====000_Dragon654243135600_===== Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: base64 RGVhciBibGxpbqO6DQoNCqGhoaFZb3UgY2FuIHVzZSB3cml0ZSB0aGUgaW5wdXQgZmlsZSBhcyB0 aGlzOg0KCQ0KCSNiM2x5cC9nZW4gcHNldWRvPVJlYWQNCg0KICAgIHNwDQoNCiAgICAwIDENCiAg ICBicg0KICAgIGggMSBoYnIyDQoNCiAgICBoYnIyIDEuNDY3MTE5DQoNCiAgICAtSA0KICAgIEQ5 NVYoZCkNCiAgICAqKioqDQogICAgLUJyDQogICAgTEFOTDJEWg0KICAgICoqKioNCiAgICAtQnIN CiAgICBEICAxIDEuMDANCiAgICAwLjQyODAwMDAwMDBEKzAwIDAuMTAwMDAwMDAwMEQrMDENCiAg ICAqKioqDQoNCiAgICBCciAwDQogICAgTEFOTDJEWg0KDQoNCg0KSSBkb24ndCBrbm93IHdoZXRo ZXIgaXQgaXMgcmlnaHQuDQogCQkJCQ0KoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoURpbmcg WHVubGVpDQqhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhoaGhMjAwMy0wMy0wOA0KX19fX19fX19f X19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fX19fXw0KRGluZyBYdW5sZWksIFBoLkQu IENhbmRpZGF0ZQ0KT3BlbiBMYWJvcmF0b3J5IG9mIEJvbmQgU2VsZWN0aXZlIENoZW1pc3RyeQ0K VW5pdmVyc2l0eSBvZiBTY2llbmNlICYgVGVjaG5vbG9neSBvZiBDaGluYQ0KSGVmZWksIEFuaHVp IDIzMDAyNiwgUC5SLkNoaW5hDQpUZWwuOiAwMDg2LTU1MS0zNjAzNDE4DQpGYXguOiAwMDg2LTU1 MS0zNjAyOTY5DQpFLW1haWw6IGR4bEBtYWlsLnVzdGMuZWR1LmNuDQpIdHRwOi8vd3d3LmJzYy51 c3RjLmVkdS5jbi9+ZHhsDQo9PT09PT09IDIwMDMtMDMtMDggMTc6NDI6MDAgWW91IGhhdmUgd3Jp dHRlbjogPT09PT09PQ0KDQo+RGVhciBDQ0xlcnMsDQo+ICAgICBJIHVzZWQgdGhlIGZvbGxvd2lu ZyBpbnB1dCBmb3IgdGhlIHNpbmdsZS1wb2ludCBjYWxjdWxhdGlvbiBvZiBIQnIuDQo+QnV0IGl0 IHJ1biB3cm9uZyBhdCB0aGUgc3RlcCBvZiB0aGUgZ2VuZXJhdGlvbiBvZiB0aGUgYmFzaXMgZnVu Y3Rpb24NCj5pbmZvcm1hdGlvbnMuQ2FuIGFueW9uZSBoZXJlIHRlbGwgbWUgaG93IHRvIHNvbHZl IHRoaXMgcHJvYmxlbT9UaGFua3MgYSBsb3QhDQo+ICAgID09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT0NCj4gICAgICAgICAgICAgICAgICAg ICAgIFRoZSBpbnB1dCBmaWxlDQo+ICAgID09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT0NCj4gICAgY2hrPUhCcg0KPiAgICAjcCBiM2x5cC9n ZW4gZXh0cmFiYXNpcyBzcA0KPg0KPiAgICBzcA0KPg0KPiAgICAwIDENCj4gICAgYnINCj4gICAg aCAxIGhicjINCj4NCj4gICAgaGJyMiAxLjQ2NzExOQ0KPg0KPiAgICAtSA0KPiAgICBEOTVWKGQp DQo+ICAgICoqKioNCj4gICAgLUJyDQo+ICAgIExBTkwyRFoNCj4gICAgKioqKg0KPiAgICAtQnIN Cj4gICAgRCAgMSAxLjAwDQo+ICAgIDAuNDI4MDAwMDAwMEQrMDAgMC4xMDAwMDAwMDAwRCswMQ0K PiAgICAqKioqDQo+ICAgID09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09PT09 PT09PT09PT09PT09PT09PT09PT09PT09PT09DQo+ICAgIFRoZSBlcnJvciBpbmZvcm1hdGlvbiBz aG93cyB0aGF0IHRoZXJlIGFyZSAxOCBvY2N1cGllZCBvcmJpdGFscyBidXQNCj4gICAgb25seSAx NSBiYXNpcyBmdW5jdGlvbnMuRG9lcyBpdCBtZWFuIHRoYXQgaXQgaXMgaW1wb3NzaWJsZSB0byBk byB0aGlzDQo+ICAgIGNhbGN1bGF0aW9uIHdpdGggdGhpcyBiYXNpcyhpLmUuIExBTkwyRFogcG9s YXJpemF0aW9uKT8NCj4NCj4NCj4NCj4NCj4qKioqKioqKioqKioqKioqKioqKioqKioqKioqKioq KioqKioqKioqKioqDQo+Qm9saW4gTGluDQo+RGVwYXJ0bWVudCBvZiBDaGVtaXN0cnkNCj5Vbml2 ZXJzaXR5IG9mIFNjaWVuY2UgJiBUZWNobm9sb2d5IG9mIENoaW5hDQo+SGVmZWksIEFuaHVpIDIz MDAyNlAuIFIuIENoaW5hDQo+RS1tYWlsOiBibGxpbkBtYWlsLnVzdGMuZWR1LmNuDQo+KioqKioq KioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKg0KPg0KPg0KPg0KPg0KPg0KPi09 IFRoaXMgaXMgYXV0b21hdGljYWxseSBhZGRlZCB0byBlYWNoIG1lc3NhZ2UgYnkgbWFpbGluZyBz Y3JpcHQgPS0NCj5DSEVNSVNUUllAY2NsLm5ldCAtLSBUbyBFdmVyeWJvZHkgIHwgQ0hFTUlTVFJZ LVJFUVVFU1RAY2NsLm5ldCAtLSBUbyBBZG1pbnMNCj5GdHA6IGZ0cC5jY2wubmV0ICB8ICBXV1c6 IGh0dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvICAgfCBKYW46IGprbEBvc2MuZWR1DQo+DQo+ DQo+DQo+DQo+DQo+DQo+Lg0KDQo9ID0gPSA9ID0gPSA9ID0gPSA9ID0gPSA9ID0gPSA9ID0gPSA9 ID0NCg== --=====000_Dragon654243135600_===== Content-Type: image/gif; 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Sat, 8 Mar 2003 19:30:05 -0500 Received: from [139.57.81.101] ([139.57.81.101]) by abacus.ac.BrockU.CA (8.9.3/8.9.3) with ESMTP id TAA20721; Sat, 8 Mar 2003 19:30:05 -0500 (EST) User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2022 Date: Sat, 08 Mar 2003 19:41:00 -0500 Subject: quantum Monte Carlo symposium-NYC From: Stuart Rothstein To: CCL CC: Jim Anderson Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h290U5k27162 RE: Recent Advances in Quantum Monte Carlo The titled symposium will be held at the 226th National ACS Meeting in New York City, September 7-11, 2003. Recent benchmarks and algorithm developments suggest that quantum Monte Carlo (QMC) simulations of molecular systems achieve an accuracy on par with analytical ab initio methods of comparable sophistication, but with the promise of a much more favorable scaling of the required computer resources with the size of the system under investigation. This is a dynamic field, now with over 200 publications each year . We have invited leaders in the development of QMC algorithms and others who have applied these to a myriad of chemical and physical problems, ranging from isolated atoms and molecules to clusters, bio-molecules, and condensed matter. Invited talks will be 40 minutes long and contributed ones are 20 minutes. Contributed talks are welcome. The deadline for submission of abstracts is April 11, 2003 at the following URL: http://oasys.acs.org/oasys.htm . Directions are self-explanatory. Organizers: James B. Anderson, Penn State University (jba@psu.edu) Stuart M. Rothstein, Brock University (srothste@abacus.ac.brocku.ca) Invited speakers: Pietro Ballone, University of Messina, Italy Dario Bressanini, Università dell'Insubria, Italy Michel Caffarel, University of Paris, Jussieu, France Claudia Filippi, University of Leiden, Netherlands Heinz-Jürgen Flad, Max-Planck-Institute Leipzig, Germany Jeffrey Grossman, Lawrence Livermore National Laboratory, USA Mal Kalos, Lawrence Livermore National Laboratory, USA William A. Lester, Jr., University of California at Berkeley, USA Arne Lüchow, University of Dusseldorf, Germany Anne McCoy, Ohio State University, USA Massimo Melia, Oxford University, UK Lubos Mitás, North Carolina State University, USA Richard Needs, Cambridge University, UK M. Peter Nightingale, University of Rhode Island, USA Shigenori Tanaka, Toshiba Corporation, Japan Cyrus Umrigar, Cornell University, USA K. Birgitta Whaley, University of California at Berkeley, USA Andrew Williamson, Lawrence Livermore National Laboratory, USA From chemistry-request@server.ccl.net Sat Mar 8 09:38:52 2003 Received: from bfp.cc.purdue.edu ([128.210.189.30]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h28Ecqk11747 for ; Sat, 8 Mar 2003 09:38:52 -0500 Received: from bfp.cc.purdue.edu (localhost [127.0.0.1]) by bfp.cc.purdue.edu (8.12.8/8.12.8) with ESMTP id h28Ecmft004549 for ; Sat, 8 Mar 2003 09:38:48 -0500 (EST) Received: from localhost (bfp@localhost) by bfp.cc.purdue.edu (8.12.8/8.12.8/Submit) with ESMTP id h28Ecm5a004546 for ; Sat, 8 Mar 2003 09:38:48 -0500 (EST) X-Authentication-Warning: bfp.cc.purdue.edu: bfp owned process doing -bs Date: Sat, 8 Mar 2003 09:38:48 -0500 (EST) From: Bryan Putnam X-X-Sender: bfp@bfp.cc.purdue.edu To: CCL Subject: g98 results and data mining Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings CCL, We're interested in performing a large number (thousands) of similar types of Gaussian calculations, and then doing "data mining" on the results. For example, we might want to look for patterns in the results of the calculations, or examine which geometry configurations tend to produce certain results, etc. So, graphs that would help us visualize what is going on, or perform statistical analysis on the large collection of outputs would be useful. Is anyone aware of existing software that will parse the Gaussian input files, or read the Gaussian archive files, and produce these kind of reports? I see that Gaussian, Inc. mentions that the results of the archive file can be interpreted by the "Browse Quantum Chemistry Database System," but I haven't been able to find any specific information on that system. Thanks for any help or suggestions. Bryan -- Bryan Putnam, IT Research Computing Services Mathematical Sciences Building Email: bfp@purdue.edu 150 North University Street Phone: 765.496.8225 West Lafayette, IN 47907-2068 Fax: 765.494.0566 http://www.purdue.edu/ITaP http://www-rcd.cc.purdue.edu/~bfp/