From chemistry-request@server.ccl.net Mon Aug 7 08:26:43 2000 Received: from dalton.quimica.unlp.edu.ar (dalton.quimica.unlp.edu.ar [163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA23895 for ; Mon, 7 Aug 2000 08:26:36 -0400 Received: from bilbo (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.10.2/8.10.2) with SMTP id e77DHll17952 for ; Mon, 7 Aug 2000 09:17:47 -0400 Message-Id: <3.0.6.32.20000807212639.007c0460@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Mon, 07 Aug 2000 21:26:39 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: CASSCF calculations on Ni --> Summary Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear ccl'ers, Last week I asked about papers describing the nickel dimer at a cas level. I wish to thank jan de kerpel and John Bushnell for their helpful answers on the topic. Below are their replies to my original posting: 1) From John Bushnell Bauschlicher has done CASSCF/ICACPF calculations on Ni2 and Ni2+. See: Bauschlicher, C.W.; Partridge, H.; Langhoff, S.R. Chem.Phys.Lett. (1992) volume 195, #4, pages 360-364. 2) From jan de kerpel I did a PhD in the group of Kristine Pierloot, University of Leuven,Belgium (http://www.quantchem.kuleuven.ac.be/research/quantum/members_en.html). She is an expert of CAS applied to transition metals. Contact here or search in chemical abstracts for papers of her She has close collaborations with the group of bjorn roos, lund, who developed MOlCAS. Thanks again. Regards, Reinaldo From chemistry-request@server.ccl.net Mon Aug 7 11:14:54 2000 Received: from drew.berry.edu (drew.berry.edu [168.31.232.19]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA24688 for ; Mon, 7 Aug 2000 11:14:53 -0400 Received: from fsgw.berry.edu (fsgw.berry.edu [168.31.232.96]) by drew.berry.edu (8.9.3/8.9.3) with SMTP id LAA09473 for ; Mon, 7 Aug 2000 11:14:24 -0400 Received: from [168.31.235.19] ([168.31.235.19]) by fsgw.berry.edu; Mon, 07 Aug 2000 11:14:09 -0400 User-Agent: Microsoft-Outlook-Express-Macintosh-Edition/5.02.2022 Date: Mon, 07 Aug 2000 11:14:08 -0400 Subject: RE: heats of formation From: Gary Breton To: Message-ID: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit I recently sent a question concerning calculating the heats of formation of azo compounds utilizing the total energies supplied by ab initio (STO-3G) calculations. Thank you to all that sent me information regarding the possibilities and limitations of doing so! I summarize some of the information provided: Book chapter: L.A. Curtiss, P. C. Redfern, D. J. Frurip in Reviews in Computation Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., wiley-VCH, NY 2000 Vol 15 pp 147-211 (I haven't seen this chapter yet, but I hope to soon!) some papers (that i also hope to view soon): Calculation of heats of formation of hydrazides with an improved simplified scheme of atom equivalents, M. Firpo, L. Gavernet and E. A. Castro, Revista COPAQUI 19(1,2) (1999) 32-36. Calculation of heats of formation of hydrazides by a simplified scheme of atom equivalents, E. A. Castro, Ing. Cs. Quim. 16(2) (1996) 75-77. An improved simplified scheme of atom equivalents to relate ab initio energies to enthalpies of formation, C. Vericat and E. A. Castro, Commun. Math. Comput. Chem. MATCH 34 (1996) 167-177. Estimation of enthalpies of formation of highly reactive organic compounds, E. A. Castro. J. Chem. Soc, Pak. 17(3) (1995) 156-158. Web pages: http://srdata.nist.gov/cccbdb/ http://www.gaussian.com/thermo.htm Some other advice: 1. STO-3G calculations are probably not reliable for these studies 2. Utilize isodesmic reactions where possible Again, thanks to you all! and best regards Gary W. Breton Department of Chemistry Berry College PO Box 495016 Mount Berry, GA 30149 From chemistry-request@server.ccl.net Mon Aug 7 17:21:31 2000 Received: from quim.iq.usp.br (quim.iq.usp.br [143.107.46.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA26161 for ; Mon, 7 Aug 2000 17:21:28 -0400 Received: (from sjardino@localhost) by quim.iq.usp.br (8.9.3/8.9.3) id SAA20298; Mon, 7 Aug 2000 18:23:33 -0300 (EST) Date: Mon, 7 Aug 2000 18:23:33 -0300 (EST) From: Sergio Augusto Jardino Filho To: CHEMISTRY@ccl.net Subject: non-euclidean molecular models Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCl, I am looking for references about studies of molecular models described in a non-euclideans geometries. does anybody know sources like articles or books in this subject? thanks in advance. Sergio A. Jardino Filho IQUSP Brazil From chemistry-request@server.ccl.net Mon Aug 7 20:59:33 2000 Received: from info.human.nagoya-u.ac.jp (gshi1.info.human.nagoya-u.ac.jp [133.6.48.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA27004 for ; Mon, 7 Aug 2000 20:59:27 -0400 Received: from 614DELL..info.human.nagoya-u.ac.jp ([133.6.49.29]) by info.human.nagoya-u.ac.jp (8.9.3/3.7W-00060513) with ESMTP id JAA28134 for ; Tue, 8 Aug 2000 09:59:11 +0900 (JST) (envelope-from suresh@info.human.nagoya-u.ac.jp) Message-Id: <4.3.0.20000808095200.00a8f2c0@133.6.48.1> X-Sender: suresh@133.6.48.1 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 4.3 Date: Tue, 08 Aug 2000 10:05:50 +0900 To: chemistry@ccl.net From: sureshch Subject: Re:summary(Lanthanoids & Actinoids) In-Reply-To: <4.3.0.20000802182753.00a83e20@133.6.48.1> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Last week, I had asked the following: "Dear CCL-ers: What is the best method currently available for the compounds of Lanthanoids & Actinoids? Is it B3LYP/SDD ? Any useful references? Thanks in advance. Suresh CH, Nagoya University" I have three responses: ************************** 1) From <"h.g.schreckenbach"@dl.ac.uk (Georg Schreckenbach)> Hi, in my opinion, the best method is DFT, mainly because most of these systems are big, and have a lot of (valence) electrons. Both, hybrid DFT (like B3LYP) and GGAs (BP86, PW91, PBE, etc.) have been used. Make sure to include relativity; scalar relativity should be sufficient for stuff like structures and frequencies or conformational energetics whereas spin-orbit effects have to be included for spectroscopy, reduction potentials and so on. You can use relativstic ECPs or some method like ZORA (available, for instance, in the ADF code). We have written a review on DFT calculations on actinide compounds: J.Comp.Chem. 1999, 20, 70. I'd be happy to send you a copy if you give me your coordinates (or, I have it as pdf also.) A few other reviews are: Pepper, Bursten Chem.Rev. 1991, 91, 719; M. Dolg, in: Encyclopedia of Comp. Chem., v.Schleyer (Ed.), Wiley 1998; Kaltsoyannis, J.Chem.Soc. Dalton 1997, 1. There are others as well. Best regards, Georg 2) From Hi, My collegues had some dificulties using SDD with Eu in a very small system of atoms. Best regards A.Ziemys 3) From Dear Suresh, Please, consider our Sparkle Model which has been published in Chemical Physics Letters 227:(3) 349-353 (1994). The sparkle model allows the easy and effective calculation of lanthanide complexes using AM1. For more details, please visit: http://sites.netscape.net/sparklemetals Thank you, Alfredo Simas ************************** Special thanks to all who have responded. with best regards, Suresh