From chemistry-request@server.ccl.net Wed May 22 08:01:09 2002 Received: from webnii.nii.res.in ([202.54.102.178]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MC17016309 for ; Wed, 22 May 2002 08:01:08 -0400 Received: from localhost by webnii.nii.res.in (8.8.8/1.1.22.3/28Dec99-1231PM) id RAA0000008524; Wed, 22 May 2002 17:31:36 +0500 (GMT+0500) Date: Wed, 22 May 2002 17:31:36 +0500 (GMT+0500) From: Gitanjali Yadav To: all members at CCL Subject: CCL: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII **************************************************************************** \ / | \ / \ / | | GITANJALI YADAV JUNIOR RESEARCH FELLOW BIOINFORMATICS UNIT NATIONAL INSTITUTE OF IMMUNOLOGY ARUNA ASAF ALI MARG NEW DELHI-110067 INDIA. PHONE:9111- 6162281/6103008/6183004/6163009-ext 424 ***************************************************************************** From chemistry-request@server.ccl.net Wed May 22 08:23:46 2002 Received: from webnii.nii.res.in ([202.54.102.178]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MCNi017192 for ; Wed, 22 May 2002 08:23:45 -0400 Received: from localhost by webnii.nii.res.in (8.8.8/1.1.22.3/28Dec99-1231PM) id RAA0000008806; Wed, 22 May 2002 17:54:23 +0500 (GMT+0500) Date: Wed, 22 May 2002 17:54:23 +0500 (GMT+0500) From: Gitanjali Yadav To: all members at CCL Subject: CCL:INSIGHT ENERGY CALCULATION Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! All i was calculating the energy of myoglobin through measure menu after minimization thru discover. the coloumbs and non-bond energy given as output from discover is not matching to as calculated thru measure-energy menu. please if someone can help me. thanks in advance. **************************************************************************** \ / | \ / \ / | | GITANJALI YADAV JUNIOR RESEARCH FELLOW BIOINFORMATICS UNIT NATIONAL INSTITUTE OF IMMUNOLOGY ARUNA ASAF ALI MARG NEW DELHI-110067 INDIA. PHONE:9111- 6162281/6103008/6183004/6163009-ext 424 ***************************************************************************** From chemistry-request@server.ccl.net Wed May 22 08:32:36 2002 Received: from techunix.technion.ac.il ([132.68.1.28]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MCWa017526 for ; Wed, 22 May 2002 08:32:36 -0400 Received: from tx.technion.ac.il (mandrake.technion.ac.il [132.68.86.138]) by techunix.technion.ac.il (Postfix) with ESMTP id E45751560B for ; Wed, 22 May 2002 15:32:30 +0300 (IDT) Sender: irena@techunix.technion.ac.il Message-ID: <3CEB91D3.6729EE64@tx.technion.ac.il> Date: Wed, 22 May 2002 15:40:51 +0300 From: Irena Efremenko X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.4.2-2smp i686) X-Accept-Language: en, ru MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: error message Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, Could somebody here tell me what the following error message means: Berny optimization. FCart and DoRed #2. Error termination via Lnk1e in /usr/local/g98/l103.exe. Or what is wrong with the following .com file: %chk=c3nn8o # rhf uff ........... 80 atoms in Cartesian coordinated .................... X 0.0 0.0 0.35 X 0.0 0.0 1.419 C 82 shift 9 a1 81 d1 X 83 0.5 82 90.0 9 90.0 C 83 1.54 84 a2 82 d2 C 83 1.54 84 a3 82 d3 H 83 1.09 85 109.5 86 120.0 H 83 1.09 85 109.5 86 240.0 H 85 1.09 83 109.5 86 d4 H 85 1.09 83 109.5 89 120.0 H 85 1.09 83 109.5 89 240.0 H 86 1.09 83 109.5 85 d5 H 86 1.09 83 109.5 82 120.0 H 86 1.09 83 109.5 82 240.0 some more atoms in Cartesian coordinated a1 94.268 a2 74.1094 a3 68.5922 d1 176.8842 d2 22.8878 d3 147.6629 d4 59.9201 d5 60.0691 shift 3.2 --Link1-- %chk=c3nn8o # POpt(AddRedundant,MaxCycle=100) Geom=AllCheck rhf uff 81 9 3.2 S 20 0.2 (atom 81 in the original z-matrix has number 83 and is connected to dummy #81). Or how to set relaxed scan job (preferencially with popt=z-matrix) Thanks, -- Dr. Irena Efremenko Wolfson Department of Chemical Engineering Technion - Israel Institute of Technology Haifa 32000, Israel Phone: 972-4-8293561 Fax: 972-4-8230476 From chemistry-request@server.ccl.net Wed May 22 15:50:12 2002 Received: from s31xu1.systems.smu.edu ([129.119.70.85]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MJoC006814 for ; Wed, 22 May 2002 15:50:12 -0400 Received: by s31xu1.systems.smu.edu with Internet Mail Service (5.5.2655.55) id ; Wed, 22 May 2002 14:50:09 -0500 Message-ID: From: "Henkes, Amanda Erin" To: "'chemistry@ccl.net'" Subject: Docking Ligands using FlexX Date: Wed, 22 May 2002 14:50:01 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2655.55) Content-Type: text/plain I am using Sybyl FlexX. I downloaded the protein 1A7T from the Protein Data Bank (www.rcsb.org). It is called Metallo-B-Lactamase with the ligand MES docked into it. When trying to reproduce the experimental results of docking MES into the active site, containing ZN251 and ZN252, FlexX orients the ligand with the SO3 group oriented towards the two zincs. But, the experimentally docked ligand of MES has the SO3 group oriented towards the N of the LYS167 group. I tried including the LYS167 as part of the active site, but this did not change the orientation of the docked ligand. What forces cause the ligand to orient with the SO3 group near the LYS167? How can I use FlexX to duplicate this experimental data? Amanda Henkes Southern Methodist University aehenkes@mail.smu.edu From chemistry-request@server.ccl.net Wed May 22 15:06:09 2002 Received: from ms1.uibk.ac.at ([138.232.1.201]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MJ68005132 for ; Wed, 22 May 2002 15:06:08 -0400 Received: from localhost (web-mail2.uibk.ac.at [138.232.1.226] Hannes.Loeffler@uibk.ac.at) by ms1.uibk.ac.at (8.11.3/E2) with ESMTP id g4MJ66k42597155 for ; Wed, 22 May 2002 21:06:06 +0200 (CEST) Received: from 62.47.211.142 ( [62.47.211.142]) as user c72409@mail1.uibk.ac.at by web-mail2.uibk.ac.at with HTTP; Wed, 22 May 2002 21:06:05 +0200 Message-ID: <1022094365.3cebec1dbcf39@web-mail2.uibk.ac.at> Date: Wed, 22 May 2002 21:06:05 +0200 From: Hannes Loeffler To: chemistry@ccl.net Subject: diffusion coefficient from mean square displacement MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.0 X-Originating-IP: 62.47.211.142 Hello, I'm currently trying to obtain the diffusion coefficient from the mean square displacement (as a test case I simulated pure water). The diffusion coefficient may than be derived from the long time behavior of the MSD curve (slope). But what does "long time" mean? I observe that the MSD curve becomes nearly linear after a few pico second but after some pico seconds later the line starts to rise again with an obviously larger slope. Does this tell me anything about the quality of the potential used? Should I be concerned about the "non-linear" MSD curve? Hannes. -- Hannes Loeffler | tel: +43-(0)512-507-5166 | fax: +43-(0)512-507-2714 http://www-c724.uibk.ac.at/staff/loeffler/ | mailto:Hannes.Loeffler@uibk.ac.at Institute for General, Inorganic and Theoretical Chemistry University of Innsbruck, Austria From chemistry-request@server.ccl.net Wed May 22 16:08:09 2002 Received: from trivial.uchicago.edu (IDENT:root@[128.135.160.75]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MK89007586 for ; Wed, 22 May 2002 16:08:09 -0400 Received: from localhost (cmtaylor@localhost) by trivial.uchicago.edu (8.9.3/8.9.3) with ESMTP id PAA15452 for ; Wed, 22 May 2002 15:08:09 -0500 Date: Wed, 22 May 2002 15:08:09 -0500 (CDT) From: Caroline Taylor To: CHEMISTRY@ccl.net Subject: parameters for OPLS/AMBER Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII We are doing some implicit solvent simulations on polymers, but the necesssary parameters are not included in the potentials. Does anybody know where we might find them? We are studying chains of polyethylene oxide and polypropylene oxide: [-CH2-CH2-O]n- and -[CHCH3-CH2-O]n- and need parameters for the ether linkages and the alkane groups for OPLS and/or AMBER. Thanks in advance! -Caroline Taylor -- --------------------------------------------- Caroline M. Taylor Department of Chemistry University of Chicago, James Franck Institute 5640 S. Ellis Avenue Chicago, Illinois 60637 (773) 702-7223 --------------------------------------------- From chemistry-request@server.ccl.net Wed May 22 08:46:10 2002 Received: from mail.cr.duq.edu ([165.190.1.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MCkA018572 for ; Wed, 22 May 2002 08:46:10 -0400 Received: from watery (madura1.chemistry.duq.edu [165.190.34.139]) by mail.cr.duq.edu (8.11.6/8.10.1) with SMTP id g4MCk9g06842 for ; Wed, 22 May 2002 08:46:09 -0400 (EDT) Message-ID: <005d01c2018f$c92dfaa0$8b22bea5@watery> From: "Pranav Dalal" To: Subject: CHARMM Topology for NAG Date: Wed, 22 May 2002 08:54:18 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_005A_01C2016E.41FDD620" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_005A_01C2016E.41FDD620 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, I am looking for CHARMM topology and parameters for N-acetyl-glucosamine = (NAG). Can somebody point me in the right direction. Thanks Pranav ------=_NextPart_000_005A_01C2016E.41FDD620 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,
I am looking for CHARMM topology and = parameters for=20 N-acetyl-glucosamine (NAG).  Can somebody point me in the right=20 direction.
 
Thanks
Pranav
------=_NextPart_000_005A_01C2016E.41FDD620-- From chemistry-request@server.ccl.net Wed May 22 10:15:34 2002 Received: from soul.helsinki.fi ([128.214.3.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MEFY022880 for ; Wed, 22 May 2002 10:15:34 -0400 Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.9.3/8.9.3) with ESMTP id RAA10564; Wed, 22 May 2002 17:15:24 +0300 (EET DST) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Wed, 22 May 2002 17:15:23 +0300 (EET DST) From: Mikael Johansson X-Sender: To: Subject: Summary: B3LYP proper reference In-Reply-To: <20020521004528.33455.qmail@web12807.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-15 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g4MEFY022883 Hello All! Many thanks to all who replied! Special thanks to Prof Philip Stephens and Dr Mike Frisch who had a very interesting tale to tell about the history of B3LYP. My original post asked for suggestions for a proper reference to the B3LYP functional, given that no paper was an obvious choice. Now I am wiser in the ways of DFT, and I think my future B3LYP citings will include B3 [1], LYP [2], VWN [3], and the assembly [4]. A brief citation could be [1,4] as suggested by Dr Frisch. Feel free to make your own choice. All replies are summarised below, trimmed down to the relevant parts (as defined by my newly gained wisdom :-) I also truncated the e-mail addresses. Read and enjoy! Have a nice day, Mikael J. [1] A.D. Becke, J.Chem.Phys. 98 (1993) 5648-5652 [2] C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785-789 [3] S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200-1211 [4] P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J.Phys.Chem. 98 (1994) 11623-11627 ===================================== Date: Mon, 20 May 2002 18:00:58 +0000 From: philip stephens To: mikael.johansson@helsinki.fi Subject: B3LYP Thank you for your email. I can answer you as follows: in the early 1990s we (at USC) were interested in using DFT harmonic force fields in predicting VCD spectra ( since we already knew that HF force fields were of insufficient accuracy and that MP2 force fields gave much better results, but were computationally too expensive). After some unsuccessful initial attempts with numerical DFT force fields, we began a collaboration with Mike Frisch at Gaussian at the time that analytical second derivatives had just been implemented. Mike was interested in using the comparison of predicted vibrational spectra to experiment as a way of evaluating the relative accuracies of different functionals. We therefore studied a number of molecules using a range of functionals. The hybrid functionals of Becke had just been introduced and were of particular interest. For reasons that are unknown to me Mike decided to create a new hybrid functional - the now famous B3LYP - and this was included as well as the Becke functional - B3PW91. It turned out to be a good idea! So, the short answer to your question is: the B3LYP functional used in our work and used in the Gaussian program was invented by Mike Frisch. If you want more of the history of this situation you should contact Mike directly: frisch@[...]. By the way, there is another paper with the definition of B3LYP spelled out and some further discussion of its composition: Stephens, Devlin, Ashvar, Chabalowski and Frisch, Disc. Faraday Soc. vol 99, pp103-119, 1994. [...] =========================================== Date: Tue, 21 May 2002 13:39:55 -0400 (EDT) From: Mike Frisch To: uunet!helsinki.fi!mikael.johansson@uunet.uu.net Subject: Re: Origins of B3LYP [...] When I first decided to make use of Becke's parametrization based on adiabatic connection, we had not yet coded the PW91 correlation functional in Gaussian. We had coded the earlier Perdew correlation functional (P86) but found that LYP seemed to work better for molecules. I felt that if the parameters Becke had optimized represented real physical content in the model and not just curve fitting, then the same values should be useful with other functionals of the same general type (i.e., GGAs). So I tested the same parameters with BLYP instead of BPW91, and found that indeed they gave a similar improvement in predicted energetics. Just as importantly, the parameters, which Becke fit to dissociation energies of neutral molecules at fixed geometries, also improved predicted structures and vibrational frequencies as compared to pure DFT, and also worked well for ionization potentials and electron affinities. So both the transferability of the parameters to different functionals and the fact that parameters fit to one property improve virtually all other properties confirmed that Becke's scheme improves the physical content of the model and is not just fitting a particular type of property. The reason for including VWN was that, unlike most correlation functionals, LYP does not have distinct local and gradient-corrected terms. So to adjust the amount of non-local correlation from LYP as required by Becke's parameters, I needed to use a separate local correlation functional. That is, instead of Becke's: 1.0 x (local correlation) + 0.81 XC(gradient-correction for correlation) I did 0.81 (LYP local+gradient-correction) + 0.19 (VWN3 local) Unfortunetly, I wasn't as precise as I should have been in the paper and didn't specify which version of VWN (VWN3) I used for the local correlation. This has led to a bit of confusion, with some people using VWN5 in their implementations for the local part. The difference between the two versions is a small variation in total energy, but the predictions are basically the same regardless of which local functional is used to provide the small non-gradient-corrected part. We have since coded PW91 and found that B3PW91 is not quite as good as B3LYP. I think this reflects the fact that PW91 isn't as good as LYP for molecules, not any difference in optimal values for the 3 parameters. PW91 is exact for the uniform electron gas, which physicist like, while LYP is wrong in this limit. However, LYP was designed to make He come out right. Since He is a better example of the highly non-uniform electron density in molecules than the uniform electron gas, it is not surprising that BLYP and B3LYP are (slightly) better approximations for molecules than BPW91 and B3PW91. =========================================== Date: Wed, 15 May 2002 13:58:55 -0400 (EDT) From: Dmitry Khoroshun To: Mikael Johansson Subject: Re: CCL:Proper B3LYP reference? Hello! You might want to cite the following paper: Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345 "On the parametrization of the local correlation functional. What is Becke-3-LYP?" [...] ===================================== Date: Wed, 15 May 2002 14:12:46 -0400 From: James Kubicki To: mpjohans@pcu.helsinki.fi Subject: Re: CCL:Proper B3LYP reference? You might try - Becke A. D., Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys. Rev. A, 38(6), 3098, 1988. [...] ===================================== Date: Wed, 15 May 2002 14:57:10 -0400 From: elewars To: Mikael Johansson Subject: Re: CCL:Proper B3LYP reference? Re the question below about citing B3LYP The B3LYP functional is based on an exchange-correlation functional developed by Becke in 1993 and modified by stevens in 1994 by introduction of the Lee-Yang-Parr 1988 correlation functional. I would cite B3LYP as: P. J. Stephens, F. J. Devlin, C. F. Chablowski, and M. Frisch, J. Phys. Chem. 1994, 98, 11623, and refs therein. E. Lewars ===================================== Date: Thu, 16 May 2002 09:11:25 +0200 From: Patrik Johansson To: Mikael Johansson Subject: Re: CCL:Proper B3LYP reference? Hej Mikael Jag har alltid anvant [1] tillsammans med orginal "LYP": Lee, Yang, Parr: Phys Rev B, 1988, 37, 785. Och om jag inte missminner mig tror jag mig ha last att detta ar de som ska anvandas som referenser (minimum alltsa). Detta aven om inte den "LYP" ar exakt den som anvands i B3LYP. [...] =========================================== Date: Thu, 16 May 2002 09:23:02 -0400 (EDT) From: Doug Fox To: Mikael Johansson Subject: Re: CCL:Proper B3LYP reference? The combination of [2] and [1] is the recommended reference. The combination was developed by Gaussian and then reported in applications papers. Becke's paper documents the theory behind the coefficients of this hybrid method. [...] ============================================ Date: Thu, 16 May 2002 10:55:43 +0300 (EEST) From: Michael Patzschke To: Mikael Johansson Subject: B3LYP [...] B3LYP historien är faktiskt lite svårt att följa med. Men om jag har förstått det rätt. så började det hela med utvecklingen av hybridmethoder så som HH (Becke 92) vilka använder 'adiabatic connection' (Becke 88). HH methoden var inte så värst framgångsrik och Becke kom sen med ett föreslag som baserade på CGA (och inte på LDA som Beckes HH method) den blev känd som B3 (Becke 93). Allt detta beträffa dock bara 'exchange' delen. I Becke 93 användes B3 tillsammans med PW91 'correlation' funktionalen (Perdew 92). Först senare (Stephens 94) kom föreslaget att använda B3 och LYP funktionalen (Lee 88). Och fortfarande finns det oklarheter vilken av Beckes B3-formler borde användas (se t.ex. Hertwig 97). Ännu värre, så finns det många olika sett att skriva LYP-funktionalen (se Miehlich 89 och Lee 93). [...] Becke 88 J.Chem.Phys.,1988,88,1053 Lee 88 Phys.Rev.,1988,B37,785 Miehlich 89 Chem.Phys.Lett.,1989,157,200 Becke 92 J.Chem.Phys.,1992,98,1372 Perdew 92 Phys.Rev.,1992,B46,6671 Becke 93 J.Chem.Phys.,1993,98,5648 Lee 93 Phys.Rev.B,1993,37,785 Stephens 94 J.Phys.Chem.,1994,98,11623 Hertwig 97 Chem.Phys.Lett.,1997,268,345 =============================================== Date: Wed, 15 May 2002 20:08:30 +0300 (EET DST) From: Mikael Johansson To: Subject: Proper B3LYP reference? Hello All! What's the "proper" B3LYP reference to use? Usually Becke's paper [1] is cited, and sometimes additionally the paper by Stephens et al. [2]. Paper [1] does not contain the B3LYP-functional, altough it defines the 3 parameters for the different types of contribution. Paper [2] explicitly explains the alterations to Becke's original formulation, but I find at least one earlier paper [3] mentioning/using B3LYP. > From the articles, I assume B3LYP was something introduced by the Gaussian program package, am I right? Furthermore, does anyone know of an even earlier B3LYP reference than [3]? [1] A.D. Becke, J.Chem.Phys. 98 (1993) 5648-5652 [2] P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J Frisch, J.Phys.Chem. 98 (1994) 11623-11627 [3] K. Kim, K.D. Jordan, J.Phys.Chem. 98 (1994) 10089-10094 Have a nice day, Mikael Johansson University of Helsinki Department of Chemistry mikael.johansson@helsinki.fi http://www.helsinki.fi/~mpjohans/ Phone: +358-9-191 50185 FAX : +358-9-191 50169 From chemistry-request@server.ccl.net Wed May 22 06:08:17 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MA8H011480 for ; Wed, 22 May 2002 06:08:17 -0400 Received: from pc-dns.cemes.fr (pc-dns.cemes.fr [193.49.49.2]) by ccl.net (8.11.6+Sun/8.11.6/OSC 2.0) with ESMTP id g4MA8E125687 for ; Wed, 22 May 2002 06:08:16 -0400 (EDT) Received: from pc-dns.cemes.fr (pc-dns.cemes.fr [127.0.0.1]) by pc-dns.cemes.fr (8.12.2/8.12.2) with ESMTP id g4MA88fL003667 for ; Wed, 22 May 2002 12:08:08 +0200 Received: from pc_bonvoisin.cemes.fr ([10.0.1.74]) by pc-dns.cemes.fr (8.12.2/8.12.2) with ESMTP id g4MA878s003662 for ; Wed, 22 May 2002 12:08:07 +0200 Message-Id: <5.1.0.14.0.20020522121351.00ad9b10@mail.cemes.fr> X-Sender: bonvoisi@mail.cemes.fr X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Wed, 22 May 2002 12:15:04 +0200 To: chemistry@ccl.net From: Jacques Bonvoisin Subject: Phosphorus parameters ZINDO/S Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_9572734==_.ALT" --=====================_9572734==_.ALT Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: quoted-printable Dear CCL's I am looking for ZINDO/S parameters for Phosphorus containing substances. Thank you for your response. Jacques M=E9l: jbonvoisin@cemes.fr Page WEB: http://www.cemes.fr/Personnel/bonvoisin.html --=====================_9572734==_.ALT Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCL's
I am looking for ZINDO/S parameters for Phosphorus containing substances.
Thank you for your response.
Jacques

M=E9l: jbonvoisin@cemes.fr
Page WEB: http://www.cemes.fr/Personnel/bonvoisin.html
 --=====================_9572734==_.ALT-- From chemistry-request@server.ccl.net Wed May 22 09:25:40 2002 Received: from orionl0.ccf.auth.gr ([155.207.2.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4MDPd020536 for ; Wed, 22 May 2002 09:25:39 -0400 Received: from chem011 (chem011.chem.auth.gr [155.207.64.94]) by orionl0.ccf.auth.gr (8.12.3/8.12.3/8.12.3) with SMTP id g4MDPrKD025979 for ; Wed, 22 May 2002 16:25:53 +0300 (EET DST) Organization: Message-ID: <001201c20194$10236d60$5e40cf9b@chem.auth.gr> From: "temper" To: Subject: NBO_PLOTS Date: Wed, 22 May 2002 16:24:55 +0300 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000F_01C201AD.35480EC0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 X-Virus-Scanned: by mail.auth.gr, virus data file v4203 created May 15 2002 This is a multi-part message in MIME format. ------=_NextPart_000_000F_01C201AD.35480EC0 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable Based on the NBO results (from GAUSSIAN 98W), Iam thinking to make = plots.=20 Does anybody know such kind of programs(freeware)? (The operating system is WINDOWS 2000). Thanks in advance. ------=_NextPart_000_000F_01C201AD.35480EC0 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable
Based on the NBO results = (from GAUSSIAN=20 98W), Iam thinking to make plots.
Does anybody know such kind = of=20 programs(freeware)?
(The operating system is = WINDOWS=20 2000).
Thanks in=20 advance.
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