From chemistry-request@server.ccl.net Sat Mar 24 21:32:18 2001 Received: from phnxpop3.phnx.uswest.net ([206.80.192.3]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2P2WHD31528 for ; Sat, 24 Mar 2001 21:32:18 -0500 Received: (qmail 23422 invoked by uid 0); 25 Mar 2001 02:29:16 -0000 Received: from unknown (HELO headbasher.asu.edu) (63.228.143.157) by phnxpop3.phnx.uswest.net with SMTP; 25 Mar 2001 02:29:16 -0000 Date: Sat, 24 Mar 2001 19:29:39 -0700 Message-Id: <5.0.2.1.0.20010324192358.00a06380@imap4.asu.edu> From: "Benjamin J Moritz" To: chemistry@ccl.net X-Sender: bmoritz@imap4.asu.edu X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Subject: Cu-Ta Dimer CCL'rs I'm trying to use G98 to calculate energies for a Cu-Ta dimer and I'm having trouble with the multiplicity of the dimer. In order to calculate the energies do I need to run calculations on all possible spin states of the molecule, or does the multiplicity refer to something different? Also I was wondering if anyone new of what ECP to use for the two atoms. Any help on this would be appreciated. Thank You. **************************************************************** Benjamin J. Moritz home (602) 453-9411 Dept. of Chemistry & Biochemistry work (480) 965-8509 Arizona State University Mailto:bmoritz@asu.edu P. O. Box 871604 Tempe, AZ 85287-1604 **************************************************************** "Karma is justice without the satisfaction." From chemistry-request@server.ccl.net Sun Mar 25 00:01:03 2001 Received: from hotmail.com ([64.4.21.241]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f2P512D31962 for ; Sun, 25 Mar 2001 00:01:02 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Sat, 24 Mar 2001 20:58:02 -0800 Received: from 203.115.6.32 by lw14fd.law14.hotmail.msn.com with HTTP; Sun, 25 Mar 2001 04:58:02 GMT X-Originating-IP: [203.115.6.32] From: "Sahan Thanthiriwatte" To: CHEMISTRY@ccl.net Subject: hyperpolarizabilities results in G98 Date: Sun, 25 Mar 2001 10:58:02 +0600 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 25 Mar 2001 04:58:02.0326 (UTC) FILETIME=[2B996760:01C0B4E8] Dear Sir, I got to know your address from CCL.NET web site while I was searching WWW under hyperpolarizability. I am sure that information, which I need about hyperpolarizability is with you. I am an undergraduate in University of Colombo, Sri Lanka, following 4 years special degree in chemistry. I am in 4th year and highly involve in my research project for the partial fulfillment of my degree. I am very fond of theoretical chemistry so I choose that area for my research project. According to my project I investigate polarizability (alpha) and second order polarizability, called hyperpolarizability (beta). While continuing my project work, recently my university purchased Gaussian 98W from Gaussian, Inc., USA. I use Gaussian to optimize molecular structures and to calculate polarizability and hyperpolarizability for observe non-linear molecular properties. I use Pentium® P-III 550MHz PC with windows™ 98 environment. As I found 6-21G(d) basis set and HF Ab initio method are best way to calculate polarizability and hyperpolarizability. Initially I optimize molecular structure at the Hartree-Fock level by using the following line: #T HF/6-31G(d) OPT=Z-MATRIX. After that when molecule optimize I calculate polarizability and hyperpolarizability using optimized final z-matrix as an input (*.GJF) using the following line: #P HF/6-31G(d) POLAR. Gaussian 98 User’s reference says (P155) polarizability and hyperpolarizability can calculate at HF and all DFT methods. Also the book “Exploring Chemistry with Electronic Structural Methods” says (under polarizability and hyperpolarizability) #P --/----- POLAR gives 6 values for polarizability and 10 values for hyperpolarizability. Also it says those value belongs to lower tetrahedral format of both tensors respectively. Also #T --/----- POLAR gives Exact polarizability and Approx polarizability. Those values have 6 values respectively. Gaussian gives following values: Exact polarizability: 283.302 7.400 170.081 0.053 0.214 41.005 Approx polarizability: 208.051 8.157 187.463 0.070 0.192 41.585 And Polar = 218.7884922,-0.585717,41.007516,-56.5442676, -0.30562,234.5909358 HyperPolar = 266.1950616,2.051367,4.6963645,0.0314151,-302.0066529, -0.7294357,-4.9533196,398.6958046,-1.2723125,-693.674482 Following are the some of my problems which was arisen before me while continuing project work. 1.) What is meant by “Lower Tetrahedral Format”? 2.) What is the meaning of those 6 and 10 values, given by Gaussian? 3.) Gaussian gives10 values as the output of hyperpolarizability. What are the relevant places to those 10 values in hyperpolarizability tensor? 4.) Using those 10 values, How we calculate proper single value for represents hyperpolarizability? 5.) What is the meaning of exact polarizability and Approx polarizability and how it related to polarizability or hyper polarizability? 6.) Why Gaussian is such slow? 7.) Please let me know, if there are any references and journals regarding to my matter. I shall be very grateful, if you make me aware about above information and it will be a great help to complete my research project successfully. Hope to hear from you in the near future. Thank you, Sahan. _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com.