From huesser@physik.unizh.ch Thu Dec 21 08:50:01 1995 Received: from spinsun1.physik.unizh.ch for huesser@physik.unizh.ch by www.ccl.net (8.6.10/950822.1) id IAA01637; Thu, 21 Dec 1995 08:36:59 -0500 Received: by spinsun1.physik.unizh.ch (8.7cf2.18) id NAA24159; Thu, 21 Dec 1995 13:36:42 GMT From: Peter Huesser Message-Id: <199512211336.NAA24159@spinsun1.physik.unizh.ch> Subject: Spurious To: integrated@www.ccl.net, density@www.ccl.net, chemistry@www.ccl.net Date: Thu, 21 Dec 1995 14:36:41 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters: I am doing some DFT calculations with Gaussian94. With one job I always get the warning Warning! Spurious integrated density Can anybody explain me the exact meaning of this message and what I have to do ? Until now I tried the keyword "NoVarAcc" and changed the "Grid" parameter but both did not work. Thanks in advance for any help pedro Email: huesser@spinsun1.physik.unizh.ch From bonvoisi@cemes.cemes.fr Thu Dec 21 09:05:02 1995 Received: from oceane.cict.fr for bonvoisi@cemes.cemes.fr by www.ccl.net (8.6.10/950822.1) id IAA01638; Thu, 21 Dec 1995 08:37:28 -0500 Received: from cemes.cemes.fr (cemes.cemes.fr [192.93.13.1]) by oceane.cict.fr (8.6.9/8.6.9) with SMTP id OAA02323 for ; Thu, 21 Dec 1995 14:36:18 +0100 Received: by cemes.cemes.fr; Thu, 21 Dec 95 14:34:24 EST From: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques) Message-Id: <9512211334.AA18956@cemes.cemes.fr> Subject: looking for a book To: chemistry@www.ccl.net (CCL Computational Chemistry) Date: Thu, 21 Dec 1995 14:34:22 +0100 (GMT+0100) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 696 Dear CCl'ers One of my colleague is looking for a book, and he is not able to find it. Is somebody can help him ? > > I try to buy the book of Szabo and Ostlund "Modern Quantum Chemistry". > It seems to be exhausted at the editor. > Is somebody knows how to get it anyway? > Thank you -- +----------------------------------------------------------------+ | Dr. Jacques BONVOISIN | | CNRS/CEMES-LOE Tel : +33 62 25 78 52 | | 29 , rue Jeanne Marvig Fax : +33 62 25 79 99 | | F-31055 Toulouse Cedex Email: bonvoisi@cemes.fr | +----------------------------------------------------------------+ From sanja@indigo.irb.hr Thu Dec 21 09:50:02 1995 Received: from indigo.irb.hr for sanja@indigo.irb.hr by www.ccl.net (8.6.10/950822.1) id JAA02657; Thu, 21 Dec 1995 09:37:46 -0500 Received: by indigo.irb.hr (940816.SGI.8.6.9/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id PAA02508; Thu, 21 Dec 1995 15:29:48 +0100 From: "sanja" Message-Id: <9512211529.ZM2506@indigo.irb.hr> Date: Thu, 21 Dec 1995 15:29:39 +0100 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: polyrate Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, in the version 5.0.1 of the Polyrate program, reaction path curvature components can be written in the unit fu6 at each save point on the MEP, by specifying LGS(4)=1 option. Can somebody point me how to do this in the version 6.0 of the Polyrate program. I can't find it in the manual provided with the new version. Thanks for help. sanja -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Sanja Sekusak e-mail: sanja@indigo.irb.hr Rudjer Boskovic Institute phone: (385-1) 456 10 89 HR-10001 Zagreb, CROATIA fax: (385-1) 27 26 48 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*