From bartberg@chem.ufl.edu Wed Nov 15 01:19:22 1995 Received: from server for bartberg@chem.ufl.edu by www.ccl.net (8.6.10/950822.1) id BAA12104; Wed, 15 Nov 1995 01:07:33 -0500 Received: by server (5.x/4.11) id AA23448; Wed, 15 Nov 1995 00:54:27 -0500 Date: Wed, 15 Nov 1995 00:54:26 -0500 (EST) From: "Michael D. Bartberger" To: Computational Chemistry List Subject: Radical Cations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all: I am interested in performing some calculations of the structures and reaction energetics of some (substituted aminyl) radical cations. The systems happen to be rather large ( > 20 heavies) so much of this will be done in the semiempirical arena. However, I'd like to treat some smaller model systems with higher-level ab initio approaches in order to gauge the performance of the semiempirical methods. Before diving into Chem. Abs., I would really appreciate hearing of some success (and horror!) stories of anyone who has done any calculations on organic radical cations. Best choice of reference function, relative merits of the semiempirical methodologies, etc. would be greatly appreciated. I'll certainly summarize any responses I recieve, if there is interest....... Thanks!!!! Best regards, Michael ________________________________________________________________________________ Michael D. Bartberger bartberg@chem.ufl.edu TEL: (904) 392-3580 Department of Chemistry bartberg@qtp.ufl.edu FAX: (904) 846-0296 University of Florida Gainesville, FL 32611 USA ________________________________________________________________________________ From John.Simmie@UCG.IE Wed Nov 15 10:19:29 1995 Received: from bodkin.ucg.ie for John.Simmie@UCG.IE by www.ccl.net (8.6.10/950822.1) id KAA19801; Wed, 15 Nov 1995 10:04:39 -0500 Received: from bodkin.ucg.ie by bodkin.ucg.ie (PMDF V4.3-7 #5607) id <01HXOCFM8KI88WY8CU@bodkin.ucg.ie>; Wed, 15 Nov 1995 14:49:07 GMT Date: Wed, 15 Nov 1995 14:49:07 +0000 (GMT) From: "John M. Simmie, University College, Galway, Ireland" Subject: Dinitrogen LUMO energy To: CHEMISTRY@www.ccl.net Message-id: <01HXOCFMAZB68WY8CU@bodkin.ucg.ie> X-Envelope-to: CHEMISTRY@www.ccl.net X-VMS-To: CHEMISTRY@www.ccl.net MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi: A colleague needs the "best" calculated value for the N2 lumo ... any offers? Thanks, John Simmie//Chemistry Dept.//University College//Galway//Ireland From SERGEI@ps1515.chemie.uni-marburg.de Wed Nov 15 10:49:31 1995 Received: from Mailer.Uni-Marburg.DE for SERGEI@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.10/950822.1) id KAA20724; Wed, 15 Nov 1995 10:39:04 -0500 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA69714; Wed, 15 Nov 1995 16:38:50 +0100 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 15 Nov 95 16:39:23 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 15 Nov 95 16:38:54 GMT+2 To: CHEMISTRY@www.ccl.net From: "Sergei Vyboishchikov" Date: 15 Nov 95 16:38:50 MDT Subject: Overlap integrals Priority: normal X-Mailer: Pegasus Mail v2.3 (R5). Message-Id: <71D2912772F@ps1515.chemie.uni-marburg.de> Dear Netters, I am looking for a Fortran subroutine that can calculate overlap integrals over primitive Gaussian functions of s-, p-, and d-type. Any hints would be greatly appreciated. Respectfully, Sergei Vyboishchikov Universitaet Marburg From owner-chemistry@ccl.net Wed Nov 15 11:04:31 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA21024; Wed, 15 Nov 1995 10:50:39 -0500 Received: from qtp.ufl.edu for lavarda@qtp.ufl.edu by bedrock.ccl.net (8.7.1/950822.1) id KAA12265; Wed, 15 Nov 1995 10:50:37 -0500 (EST) Received: from blue2 by qtp.ufl.edu (SMI-8.6/4.11) id KAA04567; Wed, 15 Nov 1995 10:50:31 -0500 From: "Fransisco Carlos Lavarda" Received: by blue2 (SMI-8.6/4.11) id KAA00584; Wed, 15 Nov 1995 10:50:29 -0500 Date: Wed, 15 Nov 1995 10:50:29 -0500 Message-Id: <199511151550.KAA00584@blue2> To: chemistry@ccl.net Subject: sparkles atoms in Mopac Cc: lavarda@ccl.net X-Sun-Charset: US-ASCII Dear CCL'ers: I'm studying some charge transfer complexes using Mopac. As a first step, I'm tryng to simulate a complete charge transfer between the main molecule and the counterion, using a sparkles atom provided in Mopac package. The question is that I was unable to get a minimum energy geometry IF the sparkles coordinates are set to be free. I looked for some information in Mopac Manual, but I couldn't find anything related to this topic. If somebody has a hint on this question, I would appreciate very much to know about. I'll summarize all the answers. So, if there are people interested in the responses, please send me an e-mail. Thanks to everybody. Francisco Lavarda. =============================================================================== Francisco Carlos Lavarda Quantum Theory Project - University of Florida 375 Williamson Hall PO Box 118435 Gainesville FL 32611-8435 USA tel.: (904)392-6973 PERMANENT ADDRESS: Departamento de Fisica - UNESP/Bauru C.P. 473 Bauru SP 17000 BRASIL tel.:(142)302111 136 ================================================================================ From yu@infiniti.wavefun.com Wed Nov 15 11:10:50 1995 Received: from volvo.wavefun.com for yu@infiniti.wavefun.com by www.ccl.net (8.6.10/950822.1) id KAA21150; Wed, 15 Nov 1995 10:58:49 -0500 Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA08559; Wed, 15 Nov 95 07:59:08 -0800 Received: from infinity.wavefun.com(198.147.95.8) by volvo.wavefun.com via smap (V1.3) id sma008557; Wed Nov 15 07:58:38 1995 Received: by infiniti.wavefun.com (931110.SGI/930416.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA29191; Wed, 15 Nov 95 07:58:00 -0800 From: "yu" Message-Id: <9511150757.ZM29189@infiniti.wavefun.com> Date: Wed, 15 Nov 1995 07:57:54 -0800 In-Reply-To: "CCL:G:[Q]: How to keep a particular state in G94?" (Nov 15, 11:29am) References: Reply-To: yu@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: Subject: Re: CCL:G:[Q]: How to keep a particular state in G94? Cc: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 15, 11:29am, wrote: > Subject: CCL:G:[Q]: How to keep a particular state in G94? > Dear all, > > I had a question that I hope someone on the list can help. I am > doing some calculations on small transition metal compound using Gaussian > 94. I carried out an SCF calculation which gives me a particular state but > I would like to calculate a DIFFERENT state. After using > guess=(read,alter) to get to the state I like, the SCF brings it back to > the original state that I do not want. > > My question is: is there anyway I can get Gaussian to keep the same > state from my guess=(read,alter) job? > > yours sincerely, > Ida N. L. Ma > > > Dr. Ida N. L. Ma > Assistant Professor, > GH623, Dept. of Applied Biology and Chemical Technology > Hong Kong Polytechnic University > Hung Hom, Hong Kong > Tel: 852-27665620 > FAX: 852-23649932 > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: bcnlma@hkpucc.polyu.edu.hk > -- Original Sender From: Address: bcnlma@hkpucc.polyu.edu.hk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > >-- End of excerpt from Dear Dr. Ma, The reason causing your problem isn't program you used, but a basic theoretical one. If the excited state you want to get has same symmetry with ground state, according to the Variational Principle (SCF bases on the principle), if you only do One-Determinant calculation, the energy you get is always the ground state's. To study your problem, you need to use MCSCF or sophisticated CI methods. Good luck! Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (714)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (714)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92715 | \/ | Lao-tzu (604-531 B.C.)| +-----------------------+------------------+-------------------------+ From owner-chemistry@ccl.net Wed Nov 15 12:34:32 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA23749; Wed, 15 Nov 1995 12:30:32 -0500 Received: from volvo.wavefun.com for huang@mazda.wavefun.com by bedrock.ccl.net (8.7.1/950822.1) id MAA13553; Wed, 15 Nov 1995 12:30:29 -0500 (EST) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for chemistry@ccl.net id AA08846; Wed, 15 Nov 95 09:30:57 -0800 Received: from mazda.wavefun.com(198.147.95.6) by volvo.wavefun.com via smap (V1.3) id sma008844; Wed Nov 15 09:30:47 1995 Received: by mazda.wavefun.com (931110.SGI/930416.SGI) for @volvo.wavefun.com:chemistry@ccl.net id AA13837; Wed, 15 Nov 95 09:30:10 -0800 From: "Wayne Huang" Message-Id: <9511150930.ZM13835@mazda.wavefun.com> Date: Wed, 15 Nov 1995 09:30:09 -0800 In-Reply-To: scho@quantum.cm.utexas.edu (Sarah Schofield ) "CCL:Spartan sigma bond crashes" (Nov 14, 5:45pm) References: <9511142345.AA19845@quantum> Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: scho@quantum.cm.utexas.edu (Sarah Schofield ) Subject: Re: CCL:Spartan sigma bond crashes Cc: chemistry@ccl.net Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Nov 14, 5:45pm, Sarah Schofield wrote: > Subject: CCL:Spartan sigma bond crashes > Hi Netters: > I send in this question on behalf of an organic professor here at U. Texas > who has been using Spartan to generate illustrations for his sophmore > class. He has a problem related to his upcoming presentation 11am Wed. > Central US time. A reply before 10am would be very appreciated. > Here is the question. Why does Spartan crash when asked for the HOMO > of H_2? He has tried several AM1 and ab initio basis sets. He has also > tried other molecules. Whenever he gets to the point of a sigma bond > the programs crashes. Any advice? > > ----------------------------------------------------------------- > Sarah Ann Schofield scho@quantum.cm.utexas.edu Regarding your question: Hard to image any MO program would crash on H_2 HOMO calculation. I have tried both AM1 and 3-21G which gave expected HOMO pictures. I could not reproduce your "crash". Please contact support@wavefun.com with more specific details of your calculation. Thanks! --Wayne -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From owner-chemistry@ccl.net Wed Nov 15 13:04:32 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA24359; Wed, 15 Nov 1995 13:00:30 -0500 Received: from msuvx1.memphis.edu for cundarit@cc.memphis.edu by bedrock.ccl.net (8.7.1/950822.1) id NAA14043; Wed, 15 Nov 1995 13:00:27 -0500 (EST) Received: from [141.225.145.9] (141.225.145.9) by MSUVX1.MEMPHIS.EDU (PMDF V5.0-3 #7188) id <01HXO6K7Q1K0HU0MAY@MSUVX1.MEMPHIS.EDU> for chemistry@ccl.net; Wed, 15 Nov 1995 11:59:29 -0600 (CST) Date: Wed, 15 Nov 1995 11:56:20 -0600 From: cundarit@cc.memphis.edu (Thomas R. Cundari) Subject: Octanol/Water Partitioning To: in@"chemistry@ccl.net" Message-id: MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: 7BIT Hi, Are there any basic introductory articles which describe water/octanol partition coefficients? From what little I have read, it seems they are a popular measure of hydrophilicity of a compound and are also popular in structure-activity studies since a large number of them databased by the folks at Pomona. Mainly I'm interested in knowing how to do the experiments to measurw logP. Are the experiments involved? Any applications/examples for metal complexes would be most interesting. Thanks, in advance, for any help. Tom Cundari Tom Cundari Associate Professor Department of Chemistry University of Memphis (under T in the ACS Grad Directory!) Memphis, TN 38152 phone: 901-678-2629 FAX: 901-678-3447 e-mail:cundarit@cc.memphis.edu http://www.chem.memphis.edu/umchem.html See (WWW page: http://www.tc.cornell.edu:80/er94/ff04fall/ff04chem.html) for more info about research in the Cundari group From owner-chemistry@ccl.net Wed Nov 15 15:04:33 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id OAA26587; Wed, 15 Nov 1995 14:57:31 -0500 Received: from Princeton.EDU for jimreho@phoenix.Princeton.EDU by bedrock.ccl.net (8.7.1/950822.1) id OAA15210; Wed, 15 Nov 1995 14:57:28 -0500 (EST) From: Received: from ponyexpress.Princeton.EDU by Princeton.EDU (5.65b/2.122/princeton) id AA02867; Wed, 15 Nov 95 14:24:30 -0500 Received: from phoenix.Princeton.EDU (root@phoenix.Princeton.EDU [128.112.128.43]) by ponyexpress.Princeton.EDU (8.6.12/8.6.12) with ESMTP id OAA09445 for ; Wed, 15 Nov 1995 14:24:25 -0500 Received: (jimreho@localhost) by phoenix.Princeton.EDU (8.6.12/8.6.12) id NAA19459 for chemistry@ccl.net; Wed, 15 Nov 1995 13:29:42 -0500 Date: Wed, 15 Nov 1995 13:29:42 -0500 Message-Id: <199511151829.NAA19459@phoenix.Princeton.EDU> To: chemistry@ccl.net Subject: Li2 excited triplet states Hello! I wrote some time ago about a problem in calculating the little a state of Li2 using G92. My problem is cleared up; I only needed to have the two atoms approach eachother "from ifinity" rather than move "toward infinity" from a close distance. Thus ends the problem of the lowest electronic state of triplet Li2. Now, however, I am trying to calculate the first excited electronic state of triplet Li2, which asymptotically separates into an s and a p atI have tried to use Guess=alter to populate a Sg and a Pi orbital with two of my alpha electrons (as there are 4 electrons in the alpha, I am assuming two are the valence electrons). The G92 seems to understand that I want to switch the electrons from Sg Sg and does generate a Sg and a Pi. BUT, then, it constantly reverts back to Sg Sg and gives me the lowest electronic state! I used guess =(alter, always) and this still occurs... Any helpful hints would be much appreciated... James Reho jimreho@phoenix.princeton.edu