From chmigorn@leonis.nus.sg Thu Jan 30 02:19:44 1997 Received: from sable.nus.sg for chmigorn@leonis.nus.sg by www.ccl.net (8.8.3/950822.1) id BAA21333; Thu, 30 Jan 1997 01:27:12 -0500 (EST) Received: from leonis.nus.sg (chmigorn@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.8.4/8.6.9) with ESMTP id OAA13565 for ; Thu, 30 Jan 1997 14:27:11 +0800 (SST) Received: (from chmigorn@localhost) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) id OAA32331 for chemistry@www.ccl.net; Thu, 30 Jan 1997 14:22:23 +0800 Date: Thu, 30 Jan 1997 14:22:23 +0800 From: Novak Igor Message-Id: <199701300622.OAA32331@leonis.nus.sg> Apparently-To: chemistry@www.ccl.net Dear Netters, I wish to use ScatterPlot3D function in Mathematica software. However, when I try to run a test job (from Mathematica book on packages) I do not get a plot but only evaluated numbers. The test job is as follows: lpts=Table[{t Cos[t],t Sin[t],t},{t,0,4Pi,Pi/20}]; ScatterPlot3D[lpts] Can someone kindly point out the (obvious) mistake I am making? Regards, Dr I.Novak, Dept.of Chemistry, National University of Singapore e-mail: chmigorn@nus.sg From smelchor@goliat.ugr.es Thu Jan 30 05:19:48 1997 Received: from goliat.ugr.es for smelchor@goliat.ugr.es by www.ccl.net (8.8.3/950822.1) id FAA23316; Thu, 30 Jan 1997 05:12:01 -0500 (EST) Received: (from smelchor@localhost) by goliat.ugr.es (8.8.0/8.7.3) id LAA09716; Thu, 30 Jan 1997 11:12:19 +0100 (MET) Date: Thu, 30 Jan 1997 11:12:19 +0100 (MET) From: Santiago Melchor Ferrer To: CHEMISTRY@www.ccl.net cc: Santiago Melchor Ferrer Subject: subscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I would like to subscribe your services From toukie@zui.unizh.ch Thu Jan 30 06:19:48 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA23491; Thu, 30 Jan 1997 05:24:14 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA03841; Thu, 30 Jan 1997 11:29:37 +0100 Message-Id: <1.5.4.32.19970130102547.00667b14@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 30 Jan 1997 11:25:47 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Cosmo Player version 1.0 beta 3 Dear Colleagues; I have just examined the Cosmo Player version 1.0 beta 3 version be- ing distributed by SGI for Windows 95, and I see that it is set to expire on 1 April 1997. Does anyone know with what it will be replaced, and will that replacement be distributed gratis or on a fee-basis only? Thanks in advance to all responders. Sincerely, S. Shapiro ZH toukie@zui.unizh.ch From smelchor@goliat.ugr.es Thu Jan 30 08:19:51 1997 Received: from goliat.ugr.es for smelchor@goliat.ugr.es by www.ccl.net (8.8.3/950822.1) id HAA24200; Thu, 30 Jan 1997 07:26:08 -0500 (EST) Received: (from smelchor@localhost) by goliat.ugr.es (8.8.0/8.7.3) id NAA21740; Thu, 30 Jan 1997 13:27:55 +0100 (MET) Date: Thu, 30 Jan 1997 13:27:55 +0100 (MET) From: Santiago Melchor Ferrer To: chemistry@www.ccl.net Subject: Subscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I would like to subscribe your services From toukie@zui.unizh.ch Thu Jan 30 08:19:59 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id HAA24335; Thu, 30 Jan 1997 07:38:47 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA05790; Thu, 30 Jan 1997 13:44:11 +0100 Message-Id: <1.5.4.32.19970130124021.0066cba4@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 30 Jan 1997 13:40:21 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Hammett ortho substituent constants? Dear Colleagues; It is my understanding that Hammett sigma constants are restricted to substituents at meta and para positions because steric influences on the functionality at C-1 (e.g., COOH, OH) cannot be clearly distinguished from electronic influences, whereas steric influences on the functionality at C-1 by substituents in the meta or para positions is negligible. Has anyone ever undertaken (and pubished) a detailed analysis of the influence of ortho substituents in an effort to factor the influence of ortho substituents in to electronic and steric components? I note that in the 1982 book "pKa Prediction for Organic Acids and Bases" by D. D. Perrin, B. Bempsey, and E. P. Serjeant Appendix A.5 is a small list of apparent sigma ortho values. Does anyone know of a more recent and/or extensive lists, particularly ones containing values factored into steric and electronic components for benzoic acids and phenols? Thanks in advance to all responders, S. Shapiro toukie@zui.unizh.ch From ccl@www.ccl.net Thu Jan 30 09:19:51 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA24838; Thu, 30 Jan 1997 08:45:24 -0500 (EST) Received: from smaug.physics.mun.ca for uli@smaug.physics.mun.ca by bedrock.ccl.net (8.8.3/950822.1) id IAA08680; Thu, 30 Jan 1997 08:45:19 -0500 (EST) Received: by smaug.physics.mun.ca (940816.SGI.8.6.9/911001.SGI) id KAA24252; Thu, 30 Jan 1997 10:16:02 -0330 Date: Thu, 30 Jan 1997 10:16:02 -0330 (NST) From: Uli Salzner To: ccl Subject: dft/user defined methods Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, thanks to Doug Fox, AEleen Frisch, Joe Durant, Mikhail Gloukhovtsev, and Marta Fores, who answered my questions about how to use user defined DFT methods in G94 and how to define a half/half functional. In short there is indeed a typo in the Reference Guide (the one with the red spiral). This is corrected at the Gaussian web site (address see below). I also learned how to set the parameters. The original answers are appended. One question on the side. When I submit to the list, I simply put in the address of the ccl. My mail arrives but the ccl address appears where my address should be in the mail header. Obviously I am doing something wrong here. Can somebody explain to me, how to submit to the ccl properly? Thanks again, Ulrike Salzner Department of Chemistry Memorial University of Newfoundland St. Johns, NF A1B 2N5 Canada Tel.: (709) 737-2151 Email:uli@smaug.physics.mun.ca _____________________________________________________________________________ From: Doug Fox Dr. Salzner, The BHandH/BHandHLYP functionals as implemented in G92/DFT have been restored due to popular demand starting with G94 Rev. C.3 so you may be able to simply use the keywords. If you have an earlier version the input to duplicate the G92/DFT functionals would be, BHandH: # SLYP IOP(5/45=10000500, 5/46=00000500, 5/47=10001000) BHandHLYP: # BLYP IOP(5/45=10000500, 5/46=05000500, 5/47=10001000) > > To whom it may concern: > > using the DFT user defined methods in G94, user's reference p.61-62, > I am trying to construct something like a half/half functional but I > have problems to get the order of the coefficinets right. > >From the B3LYP description (p.61) I gather the coefficients for B3LYP > to be: > > 0.8 for Slater, 0.2 for HF, 0.72 for Becke, 0.19 for VWN, and 0.81 > for LYP. > > If I transfer this to the formula below I get: > P1=1.0, P2=0.2, P3=0.72, P4=0.8, P5=0.81, and P6=0.19 > > According to the B3LYP example on p. 62 the coefficients should be: > P1=1.0, P2=0.8, P3=0.2, P4=0.72, P5=0.19, and P6=0.81 > > My question is, have I mixed up something or is there a problem with > this example? Since it would lead to fatal errors, if I got these > coefficients mixed up, I would be very grateful for commends. > ____________________________________________________________________________ Received: by m10.lorentzian.com; Mon, 27 Jan 1997 10:03:13 -0500 From: aefrisch@lorentzian.com (AEleen Frisch) X-Status: There was a typo in the first printing of the manual on these pages (with the red spiral binding). Check our web page (www.gaussian.com/00000432.htm is the exact document you want)) or the release notes that came with the program for updates. Your values for P1 through P5 appear to be correct from my brief glance. However, be aware that in order to get the local part of LYP, you want P6 to be 1.0 (P5 is just the gradient correction part). Finally, the BHandH keyword may also provide what you want. Again, see the release notes or the web site. --------------------------------------------------------------------------------- Message-Id: <199701271601.QAA16643@mephisto.ca.sandia.gov> To: uli (Uli Salzner) Date: Mon, 27 Jan 1997 08:01:22 -0800 (PST) X-Mailer: ELM [version 2.4 PL23] Hi Uli! It's been awhile since I dug into the Gaussian manual, so I won't try that. However, appended is my explicit route statement for running Gaussian's implementation of BHandHLYP (which is not Becke's!). I remember finding multiple errors in the comment cards describing the route options; wouldn't surprise me that they found their way into the manual. My advice is run B3LYP, and then your explicit B3LYP; if you got it right, then they should be identical. I read alot of the source code to figure out what they were actually doing; that is another option. Hope this helps. Joe -- #################################################################### # Joe Durant voice: (510) 294-3343 # # Mail Stop 9057 FAX: (510) 294-2276 # # Sandia National Laboratories jdurant@ca.sandia.gov # # Livermore, CA 94551 http://mephisto.ca.sandia.gov # #################################################################### # BLYP 6-31G* scf=direct iop(5/45=10000500, 5/46=05000500, 5/47=10001000) BHANDHLYP 0,1 H H,1,HH Variables: ________________________________________________________________________________ Subject: BH&HLYP Status: RO Hi, Ulrike: You can find some info at the Gaussian Web site (www.gaussian.com; FAQ secti= on). Please note that the implementation of the BH&HLYP functional in Gaussian-94 (Rev. D and higher) is as follows: ExcBH&HLYP =3D 0.5 ExLSDA + 0.5 ExHF + 0.5=90EB88 + EcLYP + EcVWN. Note that this formulation slightly differs from that proposed by Becke. Furthermore, the answer on BH&HLYP given in the FAQ also differs from the implementation in G-94. With best wishes, -------------------------------------------------------- Mikhail Gloukhovtsev Room 275, Brown Laboratory Department of Chemistry and Biochemistry University of Delaware 19716 DE Phone # 302 831-0887 E-mail mng@UDel.edu WWW http://udel.edu/~mng/ -------------------------------------------------------- --------------------------------------------------------------------------------- Status: RO showed that in the B3LYP example on p. 62 there was a mistake. So, in order to get some energy as the one provided by the B3LYP default keyword we had to use the following parameters: P1=1 P2=0.2 P3=0.72 P4=0.8 P5=0.81 P6=1 and not P1=1 P2=0.8 P3=0.2 P4=0.72 P5=0.19 P6=0.81 as pointed by the set G94 Users reference Manual. Hope this helps, Marta -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- Marta Fores _/ _/ _/ _/_/_/_/ Institut de Quimica Computacional _/ _/ _/ _/ Universitat de Girona _/ _/ _/ _/ _/ _/ _/_/ Albereda 3-5 _/ _/ _/ _/ _/ _/ 17071 Girona, CATALONIA (Spain) _/_/_/ _/ _/ _/ _/_/_/_/ Voice +34.72.41.83.57 FAX +34.72.41.83.61 _/ _/_/_/ _/_/_/ World Wide Web: http://stark.udg.es/cat/marta.html _/ _/ _/ _/ e-mail: marta@stark.udg.es _/ _/ _/ _/ _/ _/_/_/ _/_/_/ _/ -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*- From ingo@amethyst.Chemie.Uni-Dortmund.de Thu Jan 30 10:19:51 1997 Received: from mail.Germany.EU.net for ingo@amethyst.Chemie.Uni-Dortmund.de by www.ccl.net (8.8.3/950822.1) id JAA25551; Thu, 30 Jan 1997 09:50:41 -0500 (EST) Received: by mail.Germany.EU.net with SMTP (5.59+:34/EUnetD-2.6.1.h) via EUnet id PAA24059; Thu, 30 Jan 1997 15:50:39 +0100 Received: by amethyst.Chemie.Uni-Dortmund.de (AIX 3.2/UCB 5.64/OCB-loki-1.0-31011995) id AA11801; Thu, 30 Jan 1997 15:48:46 +0100 From: ingo@amethyst.Chemie.Uni-Dortmund.de (Ingo Koeper) Message-Id: <9701301448.AA11801@amethyst.Chemie.Uni-Dortmund.de> Subject: unsubscribe To: chemistry@www.ccl.net Date: Thu, 30 Jan 1997 15:48:45 +0100 (NFT) X-Mailer: ELM [version 2.4 PL2] Content-Type: text Please delete my adress from the ccl-List. Thanks a lot From XIENING@Meena.CC.URegina.CA Thu Jan 30 15:19:53 1997 Received: from veena.cc.uregina.ca for XIENING@Meena.CC.URegina.CA by www.ccl.net (8.8.3/950822.1) id OAA28300; Thu, 30 Jan 1997 14:39:07 -0500 (EST) Received: from Meena.CC.URegina.CA by Meena.CC.URegina.CA (PMDF V5.0-6 #9167) id <01IETQSRKRB48YBLM7@Meena.CC.URegina.CA>; Thu, 30 Jan 1997 13:38:45 -0600 (CST) Date: Thu, 30 Jan 1997 13:38:45 -0600 (CST) From: "XIE, NING" Subject: sub To: chemistry@www.ccl.net Cc: CHEMISTRY@www.ccl.net Message-id: <01IETQSRNPEQ8YBLM7@Meena.CC.URegina.CA> X-VMS-To: IN%"chemistry@www.ccl.net" X-VMS-Cc: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT subscribe xiening@meena.cc.uregina.ca ning xie From XIENING@Meena.CC.URegina.CA Thu Jan 30 15:20:01 1997 Received: from veena.cc.uregina.ca for XIENING@Meena.CC.URegina.CA by www.ccl.net (8.8.3/950822.1) id OAA28295; Thu, 30 Jan 1997 14:38:59 -0500 (EST) Received: from Meena.CC.URegina.CA by Meena.CC.URegina.CA (PMDF V5.0-6 #9167) id <01IETQSRKRB48YBLM7@Meena.CC.URegina.CA>; Thu, 30 Jan 1997 13:38:45 -0600 (CST) Date: Thu, 30 Jan 1997 13:38:45 -0600 (CST) From: "XIE, NING" Subject: sub To: chemistry@www.ccl.net Cc: CHEMISTRY@www.ccl.net Message-id: <01IETQSRNPEQ8YBLM7@Meena.CC.URegina.CA> X-VMS-To: IN%"chemistry@www.ccl.net" X-VMS-Cc: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT subscribe xiening@meena.cc.uregina.ca ning xie From ccl@www.ccl.net Thu Jan 30 18:19:54 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id SAA00422; Thu, 30 Jan 1997 18:06:05 -0500 (EST) Received: from ucis.vill.edu for bausch@rs6chem.chem.vill.edu by bedrock.ccl.net (8.8.3/950822.1) id SAA10964; Thu, 30 Jan 1997 18:06:04 -0500 (EST) Received: from rs6chem.chem.vill.edu [153.104.73.1] by ucis.vill.edu with SMTP-OpenVMS via TCP/IP; Thu, 30 Jan 1997 18:07 EST Received: from [153.104.73.18] by rs6chem.chem.vill.edu (AIX 3.2/UCB 5.64/4.03) id AA11974; Thu, 30 Jan 1997 18:10:54 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 30 Jan 1997 18:05:56 -0500 To: chemistry@ccl.net From: bausch@rs6chem.chem.vill.edu (Joseph W. Bausch) Subject: question about the STABLE keyword in G94 I have read in the "Exploring Chemistry With Electronic Structure Methods" that stability of scf solutions on unknown systems should be checked with the STABLE calculation. I am wondering about what the implication is if an optimized geometry then gives an instability in the wavefunction. With the Stable=opt keyword the wavefunction is reoptimized to lower energy, but the book says this is not a geometry optimization. So, my question is, is this optimized geometry (that a vibrational analysis has indicated is a mimimum with no imaginary frequencies) still legitimate? Or after this new lower energy wavefunction has been determined with the stable=opt run does another geometry optimization beginning with this new wavefunction need to be carried out? Thanks in advance, JWB bausch@rs6chem.vill.edu -----------------------