From chemistry-request@server.ccl.net Wed Aug 22 04:44:18 2001 Received: from hotmail.com ([216.33.149.16]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7M8iGM24518; Wed, 22 Aug 2001 04:44:16 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 22 Aug 2001 01:44:11 -0700 Received: from 147.29.185.130 by lw4fd.law4.hotmail.msn.com with HTTP; Wed, 22 Aug 2001 08:44:11 GMT X-Originating-IP: [147.29.185.130] From: "rah rach" To: service@ccl.net, chemistry@ccl.net Subject: want to be a subscriber Date: Wed, 22 Aug 2001 10:44:11 +0200 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 22 Aug 2001 08:44:11.0503 (UTC) FILETIME=[9D6BFFF0:01C12AE6] Hi, I want to be a subscriber of the ccl net in order to be in contact with other reseachers. Also I need to know about the methods and software calculating the physical properties of chemical compounds ( as Vapour Pressure, Boiling Point, Melting Point....)both free and non free programs for win2000. I would apreciate your help very much and thanks in advance. Sincerely yours R. Rachid _________________________________________________________________ Get your FREE download of MSN Explorer at http://explorer.msn.com/intl.asp From chemistry-request@server.ccl.net Wed Aug 22 04:27:48 2001 Received: from web13808.mail.yahoo.com ([216.136.175.18]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f7M8RkM32148 for ; Wed, 22 Aug 2001 04:27:47 -0400 Message-ID: <20010822082745.73806.qmail@web13808.mail.yahoo.com> Received: from [194.128.255.225] by web13808.mail.yahoo.com; Wed, 22 Aug 2001 01:27:45 PDT Date: Wed, 22 Aug 2001 01:27:45 -0700 (PDT) From: Alex Turner Subject: How have things changed in 4 years - languages? To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="0-1832837566-998468865=:71827" --0-1832837566-998468865=:71827 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Hello, After a near 4 year absence, I find my self once again able to dabble in computational chemistry. Back when I took my PhD there was a lot of interest in the adoption of F90 and the use of C and C++ in computational chemistry. Since then, I left the true cause and got involved in writing commercial software (databases, middleware and stuff like that). I a really interested to see if those developments have increased substantially, or it F77 still dominates the landscape as it did 4 years ago. I want to know simply because I would like to spend some personal time cleaning up the code I left 4 years ago. Hence, it would be logical to 'keep with the times'. Thanks for any pointers. AJ For introduction: Dr Alexander J. Turner Principle Developer Armature Retail Solutions Company email: ajturner@armature.com __________________________________________________ Do You Yahoo!? Make international calls for as low as $.04/minute with Yahoo! Messenger http://phonecard.yahoo.com/ --0-1832837566-998468865=:71827-- From chemistry-request@server.ccl.net Wed Aug 22 06:32:15 2001 Received: from aurora.balcab.ch ([213.200.1.126]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7MAWAM09349 for ; Wed, 22 Aug 2001 06:32:14 -0400 Received: from sigma.balcab.ch (sigma.balcab.ch [213.200.1.125]) by aurora.balcab.ch (8.9.1/8.9.1) with ESMTP id MAA16563 for ; Wed, 22 Aug 2001 12:32:09 +0200 (MET DST) Received: from mdpi.org ([213.200.8.206]) by sigma.balcab.ch (Netscape Messaging Server 4.15) with ESMTP id GIGT9K00.044; Wed, 22 Aug 2001 12:32:08 +0200 Message-ID: <3B838B1B.ADD5EB3B@mdpi.org> Date: Wed, 22 Aug 2001 12:36:11 +0200 From: "Dr. Shu-Kun Lin" Reply-To: shu-kun.lin@mdpi.org Organization: MDPI (http://www.mdpi.org) X-Mailer: Mozilla 4.61 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 Subject: 5th Electronic Conference on Synthetic Organic Chemistry Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear colleague, We would like to remind you that ECSOC-5 paper submission deadline was passed. However, if you have papers for ECSOC-5, please contact the section conveners listed at the http://www.mdpi.net/ecsoc-5 website and ask if it is still possible for contributing papers. Contact Address Prof. Dr. C. Oliver Kappe, ECSOC-5 Chairman Institute of Chemistry, Karl-Franzens-University of Graz, Heinrichstrasse 28, A-8010 Graz, Austria. Phone +43-316-380-5352; Fax +43-316-380-9840, E-mail: oliver.kappe@uni-graz.at, http://www-ang.uni-graz.at/~kappeco Dr. Shu-Kun Lin, ECSOC-5 Secretary MDPI, Saengergasse 25, CH-4054 Basel, Switzerland; Phone +41 79 322 3379; Fax +41 61 302 8918; E-mail: ecsoc-5@mdpi.org Conference Sections A. General Organic Synthesis Convener: Dr. Pedro Merino, University of Zaragoza (Spain), pmerino@posta.unizar.es B. Solid Phase Chemistry and Combinatorial Synthesis Convener: Dr. Andreas Marzinzik, Novartis Pharma AG (Switzerland), andreas.marzinzik@pharma.novartis.com C. Bioorganic Chemistry and Natural Products Convener: Dr. Helma Wennemers, University of Basel (Switzerland), helma.wennemers@unibas.ch. Special Symposia within ECSOC-5 D. Symposium on Selenium and Tellurium Chemistry Convener: Prof. Dr. Thomas Wirth, Cardiff University (UK), wirth@cf.ac.uk E. Symposium on Microwave Assisted Synthesis Convener: Dr. Jean-Jacques Vanden Eynde, Université de Mons-Hainaut (Belgium), jjvde@umh.ac.be Best regards, Shu-Kun Lin ECSOC-5 Secretary -- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland Tel. +41 79 322 3379, Fax +41 61 302 8918 e-mail: lin@mdpi.org http://www.mdpi.org/lin From chemistry-request@server.ccl.net Wed Aug 22 12:03:28 2001 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7MG3RM16988 for ; Wed, 22 Aug 2001 12:03:27 -0400 Received: from b159504364 (PPP372.fukuoka-ip.dti.ne.jp [211.132.93.122]) by smtp1.dti.ne.jp (8.9.3/3.7W) with SMTP id BAA20318 for ; Thu, 23 Aug 2001 01:03:24 +0900 (JST) Message-ID: <000d01c12b23$09a8ed40$7a5d84d3@b159504364> From: "TELKUNI" To: Subject: Summary- True Parameter of VWN Functional of G98W Date: Thu, 23 Aug 2001 00:56:41 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2615.200 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2615.200 Summary- True Parameter of VWN Functional of G98W Hello! CCLers A week ago, I posted the following question: > I'm leaning the correlation functional "VWN " and try to use it on Gaussian98W. > I would like to know true G98W's VWN parameter. > > According to the original paper of VWN (S. H. Vosko, L. Wilk, and M. Nusair: Can. J. > Phys. vol.58, 1200 (1980)), the functional employs the parameters as follows: > x0(x-zero) = -0.409286, b = 13.0720, c = 42.7298 (in Section4). > > But the other books and articles, there are different combination of parameters, > for example(paramagnetic state): x0 = -0.10498, b = 3.72744, c = 12.9352 (by Density > Functional Theory And Its Application - Japanese). > > I think G98W might employ the original paper's parameters, but I don't know the > articles nor method to check it. If you know the method(for example: using IOp option) > or articles, please teach me. Thanks a lot for those who gave me the instructions and helpful information. Here I summarize them. And I hope it will be helpful to some others. === [1] from Leticia Gonzalez Herrero === The straight forward way to know what is implemented in G98 is to check the code. Good luck. >Telkuni: It is right, but difficult for me. === [2] from Christoph van Wuellen === 1.) Gaussian VWN functional uses the parameters given in *table* 3 of the VWN paper. These parameters approximate the RPA results, not the Monte-Carlo results! These parameters are used for the closed-shell and completely spin-polarized (only alpha spin electrons) cases. >Telkuni: ---CRRECTION--- The parameters are in the text discussing table 3, on page 7, left column, after equation 4.4: x0 -> -0.409286 b -> 13.0720 c -> 42.7198 (Paramagnetic Case) x0 -> -0.743294 b -> 20.1231 c -> 101.578 (Ferromagn. Case) The functional derived from these parameters duplicates the g98 results. 2.) Gaussian VWN does not use the RPA spin stiffness parameters to inter- polate between these two cases, but uses the interpolation valid for the exchange energy of a uniform electron gas. (I do not know what happened that they chose this option). With the TZ basis sets of Ahlrichs and Schafer you should get the following energies Atom: He(ground state) He(1s2s Triplet) N Atom(Quartet) HF -2.85989543 -1.79100228 -54.40232895 LDA3 -2.86994363 -1.77391426 -54.26495985 LDA5 -2.83256107 -1.73613023 -54.13356852 BLYP -2.90460692 -1.79477978 -54.58993091 B3LYP -2.91302754 -1.80220154 -54.60420134 Things to note: (1) open shell calculations done spin-unrestricted. Hartree-Fock results given for comparison (if they do not agree, something is wrong with the basis set). (2) The three examples cover the three cases (spin-unpolarized, completely spin-polarized, partially spin-polarized) mentioned above (the inter- polation problem only shows up for the N atom). (3) LDA3 = the LDA functional implemented in Gaussian LDA5 = the LDA functional used by the rest of us (i.e. SVWN5 in G98) (4) B3LYP contains LDA3 (I guess this is the right choice, since B3LYP was 'invented' by the Gaussian developers). (5) I implemented these functionals in my own program and got the same results, the only way to *really* know what is implemented in G98. (6) I suggest that my numbers are checked by others, so that our community knowns which functional is which. Please use highly accurate numerical grids. If the reference numbers should be obtained with another basis set, please make a suggestion. === [3] from Matt Challacombe === Right, you will want to have a look at the very helpfull paper: @article{Hertwig97, author = {R. H. Hertwig and W. Koch}, title = {On the parameterization of the local correlation functional. What is Becke-3-LYP?}, journal = {Chem. Phys. Lett.}, year = {1997 }, volume = 268, number = {5-6}, pages = {345-351}, month = {APR 18} } === [4] from Van Dam, HJJ (Huub) : Opinion on reply [2] === The problem discussed here is typical for some issues related to DFT calculations: How do you know what a program actually calculates when you ask for a certain functional (e.g. B3LYP). This problem can be tackled by collecting highly accurate reference data, complete mathematical definitions of the functionals, and finally actual implementations of functionals. We have now a collection of functionals and associated data available online at http://www.dl.ac.uk/DFTlib With respect to the B3LYP question we agree with Christoph van Wuellen that the Gaussian implementation is the right one because they 'invented' it. An implementation and associated reference data of the functional equivalent to the one in Gaussian is given on our website. The reference to Stephens et al. (1994) is the original reference to B3LYP, the confusion around the VWN part was later clearified by Hertwig and Koch (1997). The findings of Hertwig and Koch are reflected in the Gaussian online technical documentation (Frisch et al., 1998). Huub van Dam. > 1.) Gaussian VWN functional uses the parameters given in *table* 3 of > the VWN paper. These parameters approximate the RPA results, not the > Monte-Carlo results! These parameters are used for the closed-shell and > ..... Thank you very much. ------------------------------------------------ Telkuni Tsuru Kyushyu Electronic Technology and Research telkuni@venus.dti.ne.jp ------------------------------------------------ From chemistry-request@server.ccl.net Wed Aug 22 12:40:35 2001 Received: from sulu.mmm.com ([192.28.4.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7MGeZM18356 for ; Wed, 22 Aug 2001 12:40:35 -0400 Received: from us-joancrawford.mmm.com (us-joancrawford.mmm.com [169.10.8.201]) by sulu.mmm.com (8.8.7/8.8.7) with ESMTP id LAA14818; Wed, 22 Aug 2001 11:40:29 -0500 (CDT) Subject: Computational Chemistry Reception at Chicago ACS Meeting To: chemistry@ccl.net Cc: mario@wag.caltech.edu X-Mailer: Lotus Notes Release 5.0.3 March 21, 2000 Message-ID: From: rbross@mmm.com Date: Wed, 22 Aug 2001 11:40:27 -0500 X-MIMETrack: Serialize by Router on US-JoanCrawford/US-Corporate/3M/US(Release 5.0.5 |September 22, 2000) at 08/22/2001 11:40:28 AM MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii Hi Folks, Mario Blanco and I would like to invite you to the following reception this Sunday night at the ACS meeting in Chicago to meet up with old freinds and to talk about Computational Chemistry and Materials Modeling. Hope to see you there if you are going to the meeting. With best regards, Rick Ross Colloid and Surface Chemistry Division - Computational Materials Modeling >Reception (Refreshments Provided) > >Sunday August 26, 6:00 PM - 8:00 PM > >Sheraton Chicago (Hotel) > >Chicago 8 (Room) > Sponsored by Accelrys and the Division of Colloids and Surface Science From chemistry-request@server.ccl.net Wed Aug 22 16:57:01 2001 Received: from zimail1.unizh.ch ([130.60.128.11]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f7MKv0M28404 for ; Wed, 22 Aug 2001 16:57:01 -0400 Received: from zisgi.unizh.ch (zisgi.unizh.ch [130.60.19.17]) by zimail1.unizh.ch (8.9.3/8.9.3/10) with ESMTP id WAA29626 for ; Wed, 22 Aug 2001 22:57:00 +0200 (MEST) Date: Wed, 22 Aug 2001 22:56:59 +0200 From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: TDDFT & oscillator strength Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters. is anybody willing to comment on the reliability of oscillator strengths computed in TDDFT calculations? Pointers to key papers are also welcome. Regards, Peter